N-(3-chlorophenyl)-4-[6-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]hexyl]-1,4-diazepane-1-carboxamide

C27H33Cl3N4O2 — CID 44529377

IUPACN-(3-chlorophenyl)-4-[6-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]hexyl]-1,4-diazepane-1-carboxamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCCN1CCCN(C(=O)Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C27H33Cl3N4O2/c28-22-7-5-8-23(20-22)32-27(36)34-16-6-15-33(17-18-34)14-4-2-1-3-13-31-26(35)12-10-21-9-11-24(29)25(30)19-21/h5,7-12,19-20H,1-4,6,13-18H2,(H,31,35)(H,32,36)/b12-10+
InChIKeyBWGRGZKEHVFBRB-ZRDIBKRKSA-N
MW551.95 g/mol
LogP6.58
Rot. Bonds10

About N-(3-chlorophenyl)-4-[6-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]hexyl]-1,4-diazepane-1-carboxamide

N-(3-chlorophenyl)-4-[6-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]hexyl]-1,4-diazepane-1-carboxamide (PubChem CID 44529377) has the molecular formula C27H33Cl3N4O2 and a molecular weight of 551.95 g/mol. Its IUPAC name is N-(3-chlorophenyl)-4-[6-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]hexyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-4-[6-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]hexyl]-1,4-diazepane-1-carboxamide
PubChem CID44529377
Molecular FormulaC27H33Cl3N4O2
Molecular Weight551.95 g/mol
Exact Mass550.17
IUPAC NameN-(3-chlorophenyl)-4-[6-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]hexyl]-1,4-diazepane-1-carboxamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCCN1CCCN(C(=O)Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C27H33Cl3N4O2/c28-22-7-5-8-23(20-22)32-27(36)34-16-6-15-33(17-18-34)14-4-2-1-3-13-31-26(35)12-10-21-9-11-24(29)25(30)19-21/h5,7-12,19-20H,1-4,6,13-18H2,(H,31,35)(H,32,36)/b12-10+
InChIKeyBWGRGZKEHVFBRB-ZRDIBKRKSA-N
XLogP6.58
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.95
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-(3-fluorophenyl)piperazine-1-carboxamide
CID 44529162
(E)-3-(4-chlorophenyl)-N-[5-[4-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]pentyl]prop-2-enamide
CID 44529356
3-(3-chlorophenyl)-N-[3-[4-[3-[3-(3-chlorophenyl)prop-2-enoylamino]propyl]piperazin-1-yl]propyl]prop-2-enamide
CID 3586028
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3,5-dichlorophenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide
CID 44529158
N-(3-chlorophenyl)-4-pentylpiperazine-1-carboxamide
CID 17184978
(E)-N-[5-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 44529151
(E)-N-[3-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]propyl]-3-phenylprop-2-enamide
CID 45481261
(E)-3-(3-chlorophenyl)-N-(2-piperidin-1-ylethyl)prop-2-enamide
CID 47209384
(E)-3-(4-chlorophenyl)-N-(4-piperidin-1-ylbutyl)prop-2-enamide
CID 110440064
N-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)-1,4-diazepane-1-carboxamide
CID 63310216
(E)-3-(4-chlorophenyl)-N-[3-[4-[3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propyl]piperazin-1-yl]propyl]prop-2-enamide
CID 6034169
(E)-N-[5-[4-[(3-chloro-2-fluorophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 44529152

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-4-[6-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]hexyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-4-[6-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]hexyl]-1,4-diazepane-1-carboxamide (CID 44529377) is N-(3-chlorophenyl)-4-[6-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]hexyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-4-[6-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]hexyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-4-[6-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]hexyl]-1,4-diazepane-1-carboxamide is O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCCN1CCCN(C(=O)Nc2cccc(Cl)c2)CC1.
What is the InChIKey of N-(3-chlorophenyl)-4-[6-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]hexyl]-1,4-diazepane-1-carboxamide?
The InChIKey is BWGRGZKEHVFBRB-ZRDIBKRKSA-N. The full InChI is InChI=1S/C27H33Cl3N4O2/c28-22-7-5-8-23(20-22)32-27(36)34-16-6-15-33(17-18-34)14-4-2-1-3-13-31-26(35)12-10-21-9-11-24(29)25(30)19-21/h5,7-12,19-20H,1-4,6,13-18H2,(H,31,35)(H,32,36)/b12-10+.
What are the key properties of N-(3-chlorophenyl)-4-[6-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]hexyl]-1,4-diazepane-1-carboxamide?
N-(3-chlorophenyl)-4-[6-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]hexyl]-1,4-diazepane-1-carboxamide has a molecular weight of 551.95 g/mol, XLogP of 6.58, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-4-[6-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]hexyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 44529377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).