1-cyclohexyl-1-methylurea;1-[2-(2,4-dichlorophenyl)ethyl]-4-(3,3-diphenylpropyl)-3,7-dioxo-1,4-diazepane-5-carboxylic acid

C37H44Cl2N4O5 — CID 69027301

IUPAC1-cyclohexyl-1-methylurea;1-[2-(2,4-dichlorophenyl)ethyl]-4-(3,3-diphenylpropyl)-3,7-dioxo-1,4-diazepane-5-carboxylic acid
SMILESCN(C(N)=O)C1CCCCC1.O=C(O)C1CC(=O)N(CCc2ccc(Cl)cc2Cl)CC(=O)N1CCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H28Cl2N2O4.C8H16N2O/c30-23-12-11-22(25(31)17-23)13-15-32-19-28(35)33(26(29(36)37)18-27(32)34)16-14-24(20-7-3-1-4-8-20)21-9-5-2-6-10-21;1-10(8(9)11)7-5-3-2-4-6-7/h1-12,17,24,26H,13-16,18-19H2,(H,36,37);7H,2-6H2,1H3,(H2,9,11)
InChIKeyPMLMFXMSBYGBOX-UHFFFAOYSA-N
MW695.69 g/mol
LogP6.60
Rot. Bonds10

About 1-cyclohexyl-1-methylurea;1-[2-(2,4-dichlorophenyl)ethyl]-4-(3,3-diphenylpropyl)-3,7-dioxo-1,4-diazepane-5-carboxylic acid

1-cyclohexyl-1-methylurea;1-[2-(2,4-dichlorophenyl)ethyl]-4-(3,3-diphenylpropyl)-3,7-dioxo-1,4-diazepane-5-carboxylic acid (PubChem CID 69027301) has the molecular formula C37H44Cl2N4O5 and a molecular weight of 695.69 g/mol. Its IUPAC name is 1-cyclohexyl-1-methylurea;1-[2-(2,4-dichlorophenyl)ethyl]-4-(3,3-diphenylpropyl)-3,7-dioxo-1,4-diazepane-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-1-methylurea;1-[2-(2,4-dichlorophenyl)ethyl]-4-(3,3-diphenylpropyl)-3,7-dioxo-1,4-diazepane-5-carboxylic acid
PubChem CID69027301
Molecular FormulaC37H44Cl2N4O5
Molecular Weight695.69 g/mol
Exact Mass694.27
IUPAC Name1-cyclohexyl-1-methylurea;1-[2-(2,4-dichlorophenyl)ethyl]-4-(3,3-diphenylpropyl)-3,7-dioxo-1,4-diazepane-5-carboxylic acid
SMILESCN(C(N)=O)C1CCCCC1.O=C(O)C1CC(=O)N(CCc2ccc(Cl)cc2Cl)CC(=O)N1CCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H28Cl2N2O4.C8H16N2O/c30-23-12-11-22(25(31)17-23)13-15-32-19-28(35)33(26(29(36)37)18-27(32)34)16-14-24(20-7-3-1-4-8-20)21-9-5-2-6-10-21;1-10(8(9)11)7-5-3-2-4-6-7/h1-12,17,24,26H,13-16,18-19H2,(H,36,37);7H,2-6H2,1H3,(H2,9,11)
InChIKeyPMLMFXMSBYGBOX-UHFFFAOYSA-N
XLogP6.60
TPSA124.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.69
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-acetamidoethyl)-N-(2-amino-2-oxoethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-4-(3,3-diphenylpropyl)-3,7-dioxo-1,4-diazepane-5-carboxamide
CID 24777792
2-[4-[2-(4-amino-2-chlorophenyl)ethyl]-1-(3,3-diphenylpropyl)-3,6-dioxopiperazin-2-yl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
CID 88980645
N-(2-amino-2-oxoethyl)-N-[2-(2,4-dichlorophenyl)ethyl]-2-[1-(3,3-diphenylpropyl)-4-(3-methylbutyl)-3,6-dioxopiperazin-2-yl]acetamide
CID 68751377
N-(2-amino-2-oxoethyl)-2-[4-[2-(2,4-dichlorophenyl)ethyl]-1-(3,3-diphenylpropyl)-3,6-dioxopiperazin-2-yl]-N-(2-pyridin-2-ylethyl)acetamide
CID 68753585
N-(2-amino-2-oxoethyl)-N-[2-(2,4-dichlorophenyl)ethyl]-2-[4-[2-(2,4-dichlorophenyl)ethyl]-1-(3-methylbutyl)-3,6-dioxopiperazin-2-yl]acetamide
CID 68753414
methyl 1-[2-(2,4-dichlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168694167
4-(chloromethyl)-1-[2-(2,4-dichlorophenyl)ethyl]pyrrolidin-2-one
CID 168508293
1-[2-(2,4-dichlorophenyl)ethyl]-N-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 113185893
1-[(2,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 15923287
1-[2-(2,5-dichlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691364
1-[2-(2,4-dichlorophenyl)ethyl]-5-oxo-N-propylpyrrolidine-3-carboxamide
CID 113185877
1-[2-(2,4-dichlorophenyl)ethyl]-N-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113185915

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-1-methylurea;1-[2-(2,4-dichlorophenyl)ethyl]-4-(3,3-diphenylpropyl)-3,7-dioxo-1,4-diazepane-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-1-methylurea;1-[2-(2,4-dichlorophenyl)ethyl]-4-(3,3-diphenylpropyl)-3,7-dioxo-1,4-diazepane-5-carboxylic acid (CID 69027301) is 1-cyclohexyl-1-methylurea;1-[2-(2,4-dichlorophenyl)ethyl]-4-(3,3-diphenylpropyl)-3,7-dioxo-1,4-diazepane-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-1-methylurea;1-[2-(2,4-dichlorophenyl)ethyl]-4-(3,3-diphenylpropyl)-3,7-dioxo-1,4-diazepane-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-1-methylurea;1-[2-(2,4-dichlorophenyl)ethyl]-4-(3,3-diphenylpropyl)-3,7-dioxo-1,4-diazepane-5-carboxylic acid is CN(C(N)=O)C1CCCCC1.O=C(O)C1CC(=O)N(CCc2ccc(Cl)cc2Cl)CC(=O)N1CCC(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-cyclohexyl-1-methylurea;1-[2-(2,4-dichlorophenyl)ethyl]-4-(3,3-diphenylpropyl)-3,7-dioxo-1,4-diazepane-5-carboxylic acid?
The InChIKey is PMLMFXMSBYGBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl2N2O4.C8H16N2O/c30-23-12-11-22(25(31)17-23)13-15-32-19-28(35)33(26(29(36)37)18-27(32)34)16-14-24(20-7-3-1-4-8-20)21-9-5-2-6-10-21;1-10(8(9)11)7-5-3-2-4-6-7/h1-12,17,24,26H,13-16,18-19H2,(H,36,37);7H,2-6H2,1H3,(H2,9,11).
What are the key properties of 1-cyclohexyl-1-methylurea;1-[2-(2,4-dichlorophenyl)ethyl]-4-(3,3-diphenylpropyl)-3,7-dioxo-1,4-diazepane-5-carboxylic acid?
1-cyclohexyl-1-methylurea;1-[2-(2,4-dichlorophenyl)ethyl]-4-(3,3-diphenylpropyl)-3,7-dioxo-1,4-diazepane-5-carboxylic acid has a molecular weight of 695.69 g/mol, XLogP of 6.60, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-1-methylurea;1-[2-(2,4-dichlorophenyl)ethyl]-4-(3,3-diphenylpropyl)-3,7-dioxo-1,4-diazepane-5-carboxylic acid is sourced from PubChem (CID 69027301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).