N'-[[2-[[1-[3-[(Z)-2-amino-4-cyclopropyliminopent-2-en-3-yl]-5-chlorophenyl]cyclopropyl]carbamoyl]phenyl]methyl]-N-prop-2-ynyloxamide

C30H32ClN5O3 — CID 171822050

IUPACN'-[[2-[[1-[3-[(Z)-2-amino-4-cyclopropyliminopent-2-en-3-yl]-5-chlorophenyl]cyclopropyl]carbamoyl]phenyl]methyl]-N-prop-2-ynyloxamide
SMILESC#CCNC(=O)C(=O)NCc1ccccc1C(=O)NC1(c2cc(Cl)cc(C(=C(\C)N)/C(C)=N/C3CC3)c2)CC1
InChIInChI=1S/C30H32ClN5O3/c1-4-13-33-28(38)29(39)34-17-20-7-5-6-8-25(20)27(37)36-30(11-12-30)22-14-21(15-23(31)16-22)26(18(2)32)19(3)35-24-9-10-24/h1,5-8,14-16,24H,9-13,17,32H2,2-3H3,(H,33,38)(H,34,39)(H,36,37)/b26-18+,35-19+
InChIKeyRDRJFUDVWOLIML-WWLHWIEKSA-N
MW546.07 g/mol
LogP3.44
Rot. Bonds9

About N'-[[2-[[1-[3-[(Z)-2-amino-4-cyclopropyliminopent-2-en-3-yl]-5-chlorophenyl]cyclopropyl]carbamoyl]phenyl]methyl]-N-prop-2-ynyloxamide

N'-[[2-[[1-[3-[(Z)-2-amino-4-cyclopropyliminopent-2-en-3-yl]-5-chlorophenyl]cyclopropyl]carbamoyl]phenyl]methyl]-N-prop-2-ynyloxamide (PubChem CID 171822050) has the molecular formula C30H32ClN5O3 and a molecular weight of 546.07 g/mol. Its IUPAC name is N'-[[2-[[1-[3-[(Z)-2-amino-4-cyclopropyliminopent-2-en-3-yl]-5-chlorophenyl]cyclopropyl]carbamoyl]phenyl]methyl]-N-prop-2-ynyloxamide.

Molecular Properties

Compound NameN'-[[2-[[1-[3-[(Z)-2-amino-4-cyclopropyliminopent-2-en-3-yl]-5-chlorophenyl]cyclopropyl]carbamoyl]phenyl]methyl]-N-prop-2-ynyloxamide
PubChem CID171822050
Molecular FormulaC30H32ClN5O3
Molecular Weight546.07 g/mol
Exact Mass545.22
IUPAC NameN'-[[2-[[1-[3-[(Z)-2-amino-4-cyclopropyliminopent-2-en-3-yl]-5-chlorophenyl]cyclopropyl]carbamoyl]phenyl]methyl]-N-prop-2-ynyloxamide
SMILESC#CCNC(=O)C(=O)NCc1ccccc1C(=O)NC1(c2cc(Cl)cc(C(=C(\C)N)/C(C)=N/C3CC3)c2)CC1
InChIInChI=1S/C30H32ClN5O3/c1-4-13-33-28(38)29(39)34-17-20-7-5-6-8-25(20)27(37)36-30(11-12-30)22-14-21(15-23(31)16-22)26(18(2)32)19(3)35-24-9-10-24/h1,5-8,14-16,24H,9-13,17,32H2,2-3H3,(H,33,38)(H,34,39)(H,36,37)/b26-18+,35-19+
InChIKeyRDRJFUDVWOLIML-WWLHWIEKSA-N
XLogP3.44
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.07
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[3-chloro-5-(1-methylcyclopropyl)phenyl]-4-cyclopropyliminopent-2-en-2-amine;N-methylprop-2-yn-1-amine;2-[(2-prop-1-en-2-ylphenyl)methylamino]prop-2-enal
CID 171822206
N'-[(2-acetylphenyl)methyl]-N-prop-2-ynyloxamide;1-chloro-3-(1-methylcyclopropyl)-5-[(Z)-1-[(Z)-prop-1-enoxy]prop-1-enyl]benzene
CID 171821853
N-(cyanomethyl)-N'-[[2-[[1-[3-[(1E)-1-(methylamino)buta-1,3-dien-2-yl]naphthalen-1-yl]cyclopropyl]carbamoyl]phenyl]methyl]oxamide;methanethiol
CID 171821755
2-[2-oxo-2-(prop-2-ynylamino)ethyl]benzamide
CID 22262718
N'-[(2-acetylphenyl)methyl]-N-prop-2-ynyloxamide;2-chloro-5-(1-methylcyclopropyl)quinoline
CID 171822269
N-[[2-[[[1-[3-[(Z)-3-amino-1-methyliminobut-2-en-2-yl]-4-phosphanylphenyl]cyclopropyl]amino]-cyclobutylidenemethyl]phenyl]methyl]-2-oxoacetamide;N-methylprop-2-yn-1-amine
CID 171821369
N-[1-(4-chlorophenyl)cyclopropyl]-2-methylbenzamide
CID 113091060
ethane;N-[1-[(6Z)-6-ethylidene-5-iminocyclohexa-1,3-dien-1-yl]cyclopropyl]-2-[(oxaldehydoylamino)methyl]benzamide;N-methylprop-2-yn-1-amine
CID 171822532
N-[1-(3-chlorophenyl)cyclopropyl]-2-methoxybenzamide
CID 110443934
N-[1-(3-chlorophenyl)cyclopropyl]-4-methylbenzamide
CID 110440424
2-amino-3-chloro-N-(1-phenylcyclopropyl)benzamide
CID 82546637
N-[[2-[[1-[(3Z)-3-ethylidene-5-methoxy-4-methylidenecyclohexa-1,5-dien-1-yl]cyclopropyl]carbamoyl]phenyl]methyl]-N'-[5-[(Z)-prop-1-enyl]sulfanylhex-5-en-3-yn-2-yl]oxamide
CID 171822055

Frequently Asked Questions

What is the IUPAC name of N'-[[2-[[1-[3-[(Z)-2-amino-4-cyclopropyliminopent-2-en-3-yl]-5-chlorophenyl]cyclopropyl]carbamoyl]phenyl]methyl]-N-prop-2-ynyloxamide?
The IUPAC name of N'-[[2-[[1-[3-[(Z)-2-amino-4-cyclopropyliminopent-2-en-3-yl]-5-chlorophenyl]cyclopropyl]carbamoyl]phenyl]methyl]-N-prop-2-ynyloxamide (CID 171822050) is N'-[[2-[[1-[3-[(Z)-2-amino-4-cyclopropyliminopent-2-en-3-yl]-5-chlorophenyl]cyclopropyl]carbamoyl]phenyl]methyl]-N-prop-2-ynyloxamide.
What is the SMILES notation for N'-[[2-[[1-[3-[(Z)-2-amino-4-cyclopropyliminopent-2-en-3-yl]-5-chlorophenyl]cyclopropyl]carbamoyl]phenyl]methyl]-N-prop-2-ynyloxamide?
The canonical SMILES for N'-[[2-[[1-[3-[(Z)-2-amino-4-cyclopropyliminopent-2-en-3-yl]-5-chlorophenyl]cyclopropyl]carbamoyl]phenyl]methyl]-N-prop-2-ynyloxamide is C#CCNC(=O)C(=O)NCc1ccccc1C(=O)NC1(c2cc(Cl)cc(C(=C(\C)N)/C(C)=N/C3CC3)c2)CC1.
What is the InChIKey of N'-[[2-[[1-[3-[(Z)-2-amino-4-cyclopropyliminopent-2-en-3-yl]-5-chlorophenyl]cyclopropyl]carbamoyl]phenyl]methyl]-N-prop-2-ynyloxamide?
The InChIKey is RDRJFUDVWOLIML-WWLHWIEKSA-N. The full InChI is InChI=1S/C30H32ClN5O3/c1-4-13-33-28(38)29(39)34-17-20-7-5-6-8-25(20)27(37)36-30(11-12-30)22-14-21(15-23(31)16-22)26(18(2)32)19(3)35-24-9-10-24/h1,5-8,14-16,24H,9-13,17,32H2,2-3H3,(H,33,38)(H,34,39)(H,36,37)/b26-18+,35-19+.
What are the key properties of N'-[[2-[[1-[3-[(Z)-2-amino-4-cyclopropyliminopent-2-en-3-yl]-5-chlorophenyl]cyclopropyl]carbamoyl]phenyl]methyl]-N-prop-2-ynyloxamide?
N'-[[2-[[1-[3-[(Z)-2-amino-4-cyclopropyliminopent-2-en-3-yl]-5-chlorophenyl]cyclopropyl]carbamoyl]phenyl]methyl]-N-prop-2-ynyloxamide has a molecular weight of 546.07 g/mol, XLogP of 3.44, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[2-[[1-[3-[(Z)-2-amino-4-cyclopropyliminopent-2-en-3-yl]-5-chlorophenyl]cyclopropyl]carbamoyl]phenyl]methyl]-N-prop-2-ynyloxamide is sourced from PubChem (CID 171822050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).