(E)-3-(4-chlorophenyl)-N-[[2-oxo-1-(2-phenylbutyl)-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]prop-2-enamide

C30H41ClN4O2 — CID 143852975

IUPAC(E)-3-(4-chlorophenyl)-N-[[2-oxo-1-(2-phenylbutyl)-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]prop-2-enamide
SMILESCCC(CN1CCC(CNC(=O)/C=C/c2ccc(Cl)cc2)NC(CCNC(C)C)C1=O)c1ccccc1
InChIInChI=1S/C30H41ClN4O2/c1-4-24(25-8-6-5-7-9-25)21-35-19-17-27(34-28(30(35)37)16-18-32-22(2)3)20-33-29(36)15-12-23-10-13-26(31)14-11-23/h5-15,22,24,27-28,32,34H,4,16-21H2,1-3H3,(H,33,36)/b15-12+
InChIKeyVMDTXDFHRODCRS-NTCAYCPXSA-N
MW525.14 g/mol
LogP4.61
Rot. Bonds12

About (E)-3-(4-chlorophenyl)-N-[[2-oxo-1-(2-phenylbutyl)-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]prop-2-enamide

(E)-3-(4-chlorophenyl)-N-[[2-oxo-1-(2-phenylbutyl)-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]prop-2-enamide (PubChem CID 143852975) has the molecular formula C30H41ClN4O2 and a molecular weight of 525.14 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-[[2-oxo-1-(2-phenylbutyl)-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-[[2-oxo-1-(2-phenylbutyl)-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]prop-2-enamide
PubChem CID143852975
Molecular FormulaC30H41ClN4O2
Molecular Weight525.14 g/mol
Exact Mass524.29
IUPAC Name(E)-3-(4-chlorophenyl)-N-[[2-oxo-1-(2-phenylbutyl)-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]prop-2-enamide
SMILESCCC(CN1CCC(CNC(=O)/C=C/c2ccc(Cl)cc2)NC(CCNC(C)C)C1=O)c1ccccc1
InChIInChI=1S/C30H41ClN4O2/c1-4-24(25-8-6-5-7-9-25)21-35-19-17-27(34-28(30(35)37)16-18-32-22(2)3)20-33-29(36)15-12-23-10-13-26(31)14-11-23/h5-15,22,24,27-28,32,34H,4,16-21H2,1-3H3,(H,33,36)/b15-12+
InChIKeyVMDTXDFHRODCRS-NTCAYCPXSA-N
XLogP4.61
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.14
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-[[2-oxo-1-(2-phenylbutyl)-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-[[2-oxo-1-(2-phenylbutyl)-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]prop-2-enamide (CID 143852975) is (E)-3-(4-chlorophenyl)-N-[[2-oxo-1-(2-phenylbutyl)-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-[[2-oxo-1-(2-phenylbutyl)-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-[[2-oxo-1-(2-phenylbutyl)-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]prop-2-enamide is CCC(CN1CCC(CNC(=O)/C=C/c2ccc(Cl)cc2)NC(CCNC(C)C)C1=O)c1ccccc1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-[[2-oxo-1-(2-phenylbutyl)-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]prop-2-enamide?
The InChIKey is VMDTXDFHRODCRS-NTCAYCPXSA-N. The full InChI is InChI=1S/C30H41ClN4O2/c1-4-24(25-8-6-5-7-9-25)21-35-19-17-27(34-28(30(35)37)16-18-32-22(2)3)20-33-29(36)15-12-23-10-13-26(31)14-11-23/h5-15,22,24,27-28,32,34H,4,16-21H2,1-3H3,(H,33,36)/b15-12+.
What are the key properties of (E)-3-(4-chlorophenyl)-N-[[2-oxo-1-(2-phenylbutyl)-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]prop-2-enamide?
(E)-3-(4-chlorophenyl)-N-[[2-oxo-1-(2-phenylbutyl)-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]prop-2-enamide has a molecular weight of 525.14 g/mol, XLogP of 4.61, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-[[2-oxo-1-(2-phenylbutyl)-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]prop-2-enamide is sourced from PubChem (CID 143852975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).