[3-[[(E)-4-(hydroxymethyl)-3-(methylamino)-1-oxohept-2-en-2-yl]carbamoyl]cyclohexyl]methyl (1Z)-5-chloro-2-ethoxy-N-methylidenebenzenecarbohydrazonate;N-methylaniline

C34H48ClN5O5 — CID 144905880

IUPAC[3-[[(E)-4-(hydroxymethyl)-3-(methylamino)-1-oxohept-2-en-2-yl]carbamoyl]cyclohexyl]methyl (1Z)-5-chloro-2-ethoxy-N-methylidenebenzenecarbohydrazonate;N-methylaniline
SMILESC=N/N=C(\OCC1CCCC(C(=O)N/C(C=O)=C(/NC)C(CO)CCC)C1)c1cc(Cl)ccc1OCC.CNc1ccccc1
InChIInChI=1S/C27H39ClN4O5.C7H9N/c1-5-8-20(15-33)25(29-3)23(16-34)31-26(35)19-10-7-9-18(13-19)17-37-27(32-30-4)22-14-21(28)11-12-24(22)36-6-2;1-8-7-5-3-2-4-6-7/h11-12,14,16,18-20,29,33H,4-10,13,15,17H2,1-3H3,(H,31,35);2-6,8H,1H3/b25-23+,32-27-;
InChIKeyBDILIWUJFZCDNK-CVNGYFNDSA-N
MW642.24 g/mol
LogP5.81
Rot. Bonds15

About [3-[[(E)-4-(hydroxymethyl)-3-(methylamino)-1-oxohept-2-en-2-yl]carbamoyl]cyclohexyl]methyl (1Z)-5-chloro-2-ethoxy-N-methylidenebenzenecarbohydrazonate;N-methylaniline

[3-[[(E)-4-(hydroxymethyl)-3-(methylamino)-1-oxohept-2-en-2-yl]carbamoyl]cyclohexyl]methyl (1Z)-5-chloro-2-ethoxy-N-methylidenebenzenecarbohydrazonate;N-methylaniline (PubChem CID 144905880) has the molecular formula C34H48ClN5O5 and a molecular weight of 642.24 g/mol. Its IUPAC name is [3-[[(E)-4-(hydroxymethyl)-3-(methylamino)-1-oxohept-2-en-2-yl]carbamoyl]cyclohexyl]methyl (1Z)-5-chloro-2-ethoxy-N-methylidenebenzenecarbohydrazonate;N-methylaniline.

Molecular Properties

Compound Name[3-[[(E)-4-(hydroxymethyl)-3-(methylamino)-1-oxohept-2-en-2-yl]carbamoyl]cyclohexyl]methyl (1Z)-5-chloro-2-ethoxy-N-methylidenebenzenecarbohydrazonate;N-methylaniline
PubChem CID144905880
Molecular FormulaC34H48ClN5O5
Molecular Weight642.24 g/mol
Exact Mass641.33
IUPAC Name[3-[[(E)-4-(hydroxymethyl)-3-(methylamino)-1-oxohept-2-en-2-yl]carbamoyl]cyclohexyl]methyl (1Z)-5-chloro-2-ethoxy-N-methylidenebenzenecarbohydrazonate;N-methylaniline
SMILESC=N/N=C(\OCC1CCCC(C(=O)N/C(C=O)=C(/NC)C(CO)CCC)C1)c1cc(Cl)ccc1OCC.CNc1ccccc1
InChIInChI=1S/C27H39ClN4O5.C7H9N/c1-5-8-20(15-33)25(29-3)23(16-34)31-26(35)19-10-7-9-18(13-19)17-37-27(32-30-4)22-14-21(28)11-12-24(22)36-6-2;1-8-7-5-3-2-4-6-7/h11-12,14,16,18-20,29,33H,4-10,13,15,17H2,1-3H3,(H,31,35);2-6,8H,1H3/b25-23+,32-27-;
InChIKeyBDILIWUJFZCDNK-CVNGYFNDSA-N
XLogP5.81
TPSA133.64 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.24
LogP ≤ 55.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-1-anilino-5-(dimethylamino)-4-methyl-3-(methylamino)-1-oxopent-2-en-2-yl]-3-(ethoxymethyl)cyclohexane-1-carboxamide;1-chloro-4-ethoxybenzene;N-(methylideneamino)methanimine
CID 144905862
[5-[(Z)-1-anilino-3-(methylamino)-1-oxobut-2-en-2-yl]oxan-3-yl]methyl (1Z)-5-chloro-N-methylidene-2-(2-methylpropyl)benzenecarbohydrazonate
CID 144905945
(E)-2-[[3-[(5-chloro-2-ethoxyphenyl)methoxymethyl]cyclohexyl]methylamino]-3-(methylamino)but-2-enal;formaldehyde;N-(methylideneamino)methanimine;N-methylpyridin-2-amine
CID 144905969
4-[(5-chloro-2-ethoxyphenyl)methylamino]-3,3-dimethyl-N-[(E)-4-methyl-3-(methylamino)-1-oxohex-2-en-2-yl]butanamide;N-methylaniline
CID 144906151
(3R)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-methylpiperidine-3-carboxamide
CID 9003807
1-(5-chloro-2-propoxybenzoyl)-N-methylpiperidine-3-carboxamide
CID 71977674
3-amino-N-(5-chloro-2-propoxyphenyl)cyclohexane-1-carboxamide;hydrochloride
CID 119725658
3-amino-N-[5-chloro-2-(2-ethoxyethoxy)phenyl]cyclohexane-1-carboxamide;hydrochloride
CID 119773171
ethyl 2-[2-chloro-4-(cyclopropylmethoxy)-5-phenylphenyl]-4-methylpentanoate
CID 68854756
3-amino-N-[(3-chlorophenyl)-phenylmethyl]cyclohexane-1-carboxamide;hydrochloride
CID 119736446
2-[1-(4-chloro-2-ethoxybenzoyl)piperidin-4-yl]acetic acid
CID 120515342
ethyl 3-[[(1S)-1-(3-chlorophenyl)ethyl]amino]cyclohexane-1-carboxylate
CID 104881605

Frequently Asked Questions

What is the IUPAC name of [3-[[(E)-4-(hydroxymethyl)-3-(methylamino)-1-oxohept-2-en-2-yl]carbamoyl]cyclohexyl]methyl (1Z)-5-chloro-2-ethoxy-N-methylidenebenzenecarbohydrazonate;N-methylaniline?
The IUPAC name of [3-[[(E)-4-(hydroxymethyl)-3-(methylamino)-1-oxohept-2-en-2-yl]carbamoyl]cyclohexyl]methyl (1Z)-5-chloro-2-ethoxy-N-methylidenebenzenecarbohydrazonate;N-methylaniline (CID 144905880) is [3-[[(E)-4-(hydroxymethyl)-3-(methylamino)-1-oxohept-2-en-2-yl]carbamoyl]cyclohexyl]methyl (1Z)-5-chloro-2-ethoxy-N-methylidenebenzenecarbohydrazonate;N-methylaniline.
What is the SMILES notation for [3-[[(E)-4-(hydroxymethyl)-3-(methylamino)-1-oxohept-2-en-2-yl]carbamoyl]cyclohexyl]methyl (1Z)-5-chloro-2-ethoxy-N-methylidenebenzenecarbohydrazonate;N-methylaniline?
The canonical SMILES for [3-[[(E)-4-(hydroxymethyl)-3-(methylamino)-1-oxohept-2-en-2-yl]carbamoyl]cyclohexyl]methyl (1Z)-5-chloro-2-ethoxy-N-methylidenebenzenecarbohydrazonate;N-methylaniline is C=N/N=C(\OCC1CCCC(C(=O)N/C(C=O)=C(/NC)C(CO)CCC)C1)c1cc(Cl)ccc1OCC.CNc1ccccc1.
What is the InChIKey of [3-[[(E)-4-(hydroxymethyl)-3-(methylamino)-1-oxohept-2-en-2-yl]carbamoyl]cyclohexyl]methyl (1Z)-5-chloro-2-ethoxy-N-methylidenebenzenecarbohydrazonate;N-methylaniline?
The InChIKey is BDILIWUJFZCDNK-CVNGYFNDSA-N. The full InChI is InChI=1S/C27H39ClN4O5.C7H9N/c1-5-8-20(15-33)25(29-3)23(16-34)31-26(35)19-10-7-9-18(13-19)17-37-27(32-30-4)22-14-21(28)11-12-24(22)36-6-2;1-8-7-5-3-2-4-6-7/h11-12,14,16,18-20,29,33H,4-10,13,15,17H2,1-3H3,(H,31,35);2-6,8H,1H3/b25-23+,32-27-;.
What are the key properties of [3-[[(E)-4-(hydroxymethyl)-3-(methylamino)-1-oxohept-2-en-2-yl]carbamoyl]cyclohexyl]methyl (1Z)-5-chloro-2-ethoxy-N-methylidenebenzenecarbohydrazonate;N-methylaniline?
[3-[[(E)-4-(hydroxymethyl)-3-(methylamino)-1-oxohept-2-en-2-yl]carbamoyl]cyclohexyl]methyl (1Z)-5-chloro-2-ethoxy-N-methylidenebenzenecarbohydrazonate;N-methylaniline has a molecular weight of 642.24 g/mol, XLogP of 5.81, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(E)-4-(hydroxymethyl)-3-(methylamino)-1-oxohept-2-en-2-yl]carbamoyl]cyclohexyl]methyl (1Z)-5-chloro-2-ethoxy-N-methylidenebenzenecarbohydrazonate;N-methylaniline is sourced from PubChem (CID 144905880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).