chloromethane;2-[4-[2-[ethyl-[(E)-(1,1,1-trifluoro-3-methylbut-3-en-2-ylidene)amino]amino]acetyl]-1,4-diazepan-1-yl]-4-methoxy-N-(2-methoxyethyl)-5-methylbenzamide

C27H41ClF3N5O4 — CID 143061731

IUPACchloromethane;2-[4-[2-[ethyl-[(E)-(1,1,1-trifluoro-3-methylbut-3-en-2-ylidene)amino]amino]acetyl]-1,4-diazepan-1-yl]-4-methoxy-N-(2-methoxyethyl)-5-methylbenzamide
SMILESC=C(C)/C(=N\N(CC)CC(=O)N1CCCN(c2cc(OC)c(C)cc2C(=O)NCCOC)CC1)C(F)(F)F.CCl
InChIInChI=1S/C26H38F3N5O4.CH3Cl/c1-7-34(31-24(18(2)3)26(27,28)29)17-23(35)33-11-8-10-32(12-13-33)21-16-22(38-6)19(4)15-20(21)25(36)30-9-14-37-5;1-2/h15-16H,2,7-14,17H2,1,3-6H3,(H,30,36);1H3/b31-24+;
InChIKeyLZPOAPACZYXLEN-HRTMWWCNSA-N
MW592.10 g/mol
LogP4.09
Rot. Bonds11

About chloromethane;2-[4-[2-[ethyl-[(E)-(1,1,1-trifluoro-3-methylbut-3-en-2-ylidene)amino]amino]acetyl]-1,4-diazepan-1-yl]-4-methoxy-N-(2-methoxyethyl)-5-methylbenzamide

chloromethane;2-[4-[2-[ethyl-[(E)-(1,1,1-trifluoro-3-methylbut-3-en-2-ylidene)amino]amino]acetyl]-1,4-diazepan-1-yl]-4-methoxy-N-(2-methoxyethyl)-5-methylbenzamide (PubChem CID 143061731) has the molecular formula C27H41ClF3N5O4 and a molecular weight of 592.10 g/mol. Its IUPAC name is chloromethane;2-[4-[2-[ethyl-[(E)-(1,1,1-trifluoro-3-methylbut-3-en-2-ylidene)amino]amino]acetyl]-1,4-diazepan-1-yl]-4-methoxy-N-(2-methoxyethyl)-5-methylbenzamide.

Molecular Properties

Compound Namechloromethane;2-[4-[2-[ethyl-[(E)-(1,1,1-trifluoro-3-methylbut-3-en-2-ylidene)amino]amino]acetyl]-1,4-diazepan-1-yl]-4-methoxy-N-(2-methoxyethyl)-5-methylbenzamide
PubChem CID143061731
Molecular FormulaC27H41ClF3N5O4
Molecular Weight592.10 g/mol
Exact Mass591.28
IUPAC Namechloromethane;2-[4-[2-[ethyl-[(E)-(1,1,1-trifluoro-3-methylbut-3-en-2-ylidene)amino]amino]acetyl]-1,4-diazepan-1-yl]-4-methoxy-N-(2-methoxyethyl)-5-methylbenzamide
SMILESC=C(C)/C(=N\N(CC)CC(=O)N1CCCN(c2cc(OC)c(C)cc2C(=O)NCCOC)CC1)C(F)(F)F.CCl
InChIInChI=1S/C26H38F3N5O4.CH3Cl/c1-7-34(31-24(18(2)3)26(27,28)29)17-23(35)33-11-8-10-32(12-13-33)21-16-22(38-6)19(4)15-20(21)25(36)30-9-14-37-5;1-2/h15-16H,2,7-14,17H2,1,3-6H3,(H,30,36);1H3/b31-24+;
InChIKeyLZPOAPACZYXLEN-HRTMWWCNSA-N
XLogP4.09
TPSA86.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.10
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 5-chloro-2-[4-[2-[[(Z)-(3-chloro-1,1,1-trifluoropropan-2-ylidene)amino]-ethylamino]acetyl]piperazin-1-yl]-4-methoxybenzoate
CID 143061939
5-chloro-2-[4-[2-[[(Z)-(3-chloro-1,1,1-trifluorobutan-2-ylidene)amino]-ethylamino]acetyl]-1,4-diazepan-1-yl]-4-methoxybenzaldehyde;ethane
CID 143061800
1-[4-[4-chloro-2-(morpholine-4-carbonyl)phenyl]-1,4-diazepan-1-yl]-2-[[(Z)-(3-chloro-1,1,1-trifluoropropan-2-ylidene)amino]-ethylamino]ethanone;methoxymethane
CID 143061823
N'-[[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-ethylamino]-2,2,2-trifluoroethanimidamide
CID 143061825
5-[(3,4-dimethylphenyl)carbamoylamino]-N-(2-methoxyethyl)-2-pyrrolidin-1-ylbenzamide
CID 4242222
1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[[(Z)-(1-chloro-4,4,4-trifluorobutan-2-ylidene)amino]-ethylamino]ethanone
CID 143061332
5-amino-2-(azepan-1-yl)-N-(2-methoxyethyl)benzamide
CID 100651536
4-[4-(diethylamino)-2-methylphenyl]-N-(2-methoxyethyl)piperazine-1-carboxamide
CID 113105145
N-(2-methoxyethyl)-5-[(4-methylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 42756347
N-(2-methoxyethyl)-5-[(4-methylphenyl)carbamoylamino]-2-piperidin-1-ylbenzamide
CID 3588490
2-[[(Z)-(3-chloro-1,1,1-trifluoropropan-2-ylidene)amino]-ethylamino]-1-[4-(3,4-difluorophenyl)piperazin-1-yl]ethanone
CID 143061787
1-[4-(4-chloro-3-methoxyphenyl)-1,4-diazepan-1-yl]-2-[[(Z)-(1-chloro-3-pyridin-3-ylpropan-2-ylidene)amino]-ethylamino]ethanone
CID 143061796

Frequently Asked Questions

What is the IUPAC name of chloromethane;2-[4-[2-[ethyl-[(E)-(1,1,1-trifluoro-3-methylbut-3-en-2-ylidene)amino]amino]acetyl]-1,4-diazepan-1-yl]-4-methoxy-N-(2-methoxyethyl)-5-methylbenzamide?
The IUPAC name of chloromethane;2-[4-[2-[ethyl-[(E)-(1,1,1-trifluoro-3-methylbut-3-en-2-ylidene)amino]amino]acetyl]-1,4-diazepan-1-yl]-4-methoxy-N-(2-methoxyethyl)-5-methylbenzamide (CID 143061731) is chloromethane;2-[4-[2-[ethyl-[(E)-(1,1,1-trifluoro-3-methylbut-3-en-2-ylidene)amino]amino]acetyl]-1,4-diazepan-1-yl]-4-methoxy-N-(2-methoxyethyl)-5-methylbenzamide.
What is the SMILES notation for chloromethane;2-[4-[2-[ethyl-[(E)-(1,1,1-trifluoro-3-methylbut-3-en-2-ylidene)amino]amino]acetyl]-1,4-diazepan-1-yl]-4-methoxy-N-(2-methoxyethyl)-5-methylbenzamide?
The canonical SMILES for chloromethane;2-[4-[2-[ethyl-[(E)-(1,1,1-trifluoro-3-methylbut-3-en-2-ylidene)amino]amino]acetyl]-1,4-diazepan-1-yl]-4-methoxy-N-(2-methoxyethyl)-5-methylbenzamide is C=C(C)/C(=N\N(CC)CC(=O)N1CCCN(c2cc(OC)c(C)cc2C(=O)NCCOC)CC1)C(F)(F)F.CCl.
What is the InChIKey of chloromethane;2-[4-[2-[ethyl-[(E)-(1,1,1-trifluoro-3-methylbut-3-en-2-ylidene)amino]amino]acetyl]-1,4-diazepan-1-yl]-4-methoxy-N-(2-methoxyethyl)-5-methylbenzamide?
The InChIKey is LZPOAPACZYXLEN-HRTMWWCNSA-N. The full InChI is InChI=1S/C26H38F3N5O4.CH3Cl/c1-7-34(31-24(18(2)3)26(27,28)29)17-23(35)33-11-8-10-32(12-13-33)21-16-22(38-6)19(4)15-20(21)25(36)30-9-14-37-5;1-2/h15-16H,2,7-14,17H2,1,3-6H3,(H,30,36);1H3/b31-24+;.
What are the key properties of chloromethane;2-[4-[2-[ethyl-[(E)-(1,1,1-trifluoro-3-methylbut-3-en-2-ylidene)amino]amino]acetyl]-1,4-diazepan-1-yl]-4-methoxy-N-(2-methoxyethyl)-5-methylbenzamide?
chloromethane;2-[4-[2-[ethyl-[(E)-(1,1,1-trifluoro-3-methylbut-3-en-2-ylidene)amino]amino]acetyl]-1,4-diazepan-1-yl]-4-methoxy-N-(2-methoxyethyl)-5-methylbenzamide has a molecular weight of 592.10 g/mol, XLogP of 4.09, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethane;2-[4-[2-[ethyl-[(E)-(1,1,1-trifluoro-3-methylbut-3-en-2-ylidene)amino]amino]acetyl]-1,4-diazepan-1-yl]-4-methoxy-N-(2-methoxyethyl)-5-methylbenzamide is sourced from PubChem (CID 143061731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).