2-cyclohexyl-N-[5-[cyclohexyl(methyl)amino]-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]acetamide

C27H40N4O2 — CID 19930399

IUPAC2-cyclohexyl-N-[5-[cyclohexyl(methyl)amino]-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]acetamide
SMILESCCCN1C(=O)C(NC(=O)CC2CCCCC2)N=C(N(C)C2CCCCC2)c2ccccc21
InChIInChI=1S/C27H40N4O2/c1-3-18-31-23-17-11-10-16-22(23)26(30(2)21-14-8-5-9-15-21)29-25(27(31)33)28-24(32)19-20-12-6-4-7-13-20/h10-11,16-17,20-21,25H,3-9,12-15,18-19H2,1-2H3,(H,28,32)
InChIKeyPRPHWZAHLFOPGG-UHFFFAOYSA-N
MW452.64 g/mol
LogP4.87
Rot. Bonds6

About 2-cyclohexyl-N-[5-[cyclohexyl(methyl)amino]-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]acetamide

2-cyclohexyl-N-[5-[cyclohexyl(methyl)amino]-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]acetamide (PubChem CID 19930399) has the molecular formula C27H40N4O2 and a molecular weight of 452.64 g/mol. Its IUPAC name is 2-cyclohexyl-N-[5-[cyclohexyl(methyl)amino]-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]acetamide.

Molecular Properties

Compound Name2-cyclohexyl-N-[5-[cyclohexyl(methyl)amino]-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]acetamide
PubChem CID19930399
Molecular FormulaC27H40N4O2
Molecular Weight452.64 g/mol
Exact Mass452.32
IUPAC Name2-cyclohexyl-N-[5-[cyclohexyl(methyl)amino]-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]acetamide
SMILESCCCN1C(=O)C(NC(=O)CC2CCCCC2)N=C(N(C)C2CCCCC2)c2ccccc21
InChIInChI=1S/C27H40N4O2/c1-3-18-31-23-17-11-10-16-22(23)26(30(2)21-14-8-5-9-15-21)29-25(27(31)33)28-24(32)19-20-12-6-4-7-13-20/h10-11,16-17,20-21,25H,3-9,12-15,18-19H2,1-2H3,(H,28,32)
InChIKeyPRPHWZAHLFOPGG-UHFFFAOYSA-N
XLogP4.87
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.64
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-N-[5-[cyclohexyl(methyl)amino]-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]acetamide?
The IUPAC name of 2-cyclohexyl-N-[5-[cyclohexyl(methyl)amino]-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]acetamide (CID 19930399) is 2-cyclohexyl-N-[5-[cyclohexyl(methyl)amino]-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]acetamide.
What is the SMILES notation for 2-cyclohexyl-N-[5-[cyclohexyl(methyl)amino]-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]acetamide?
The canonical SMILES for 2-cyclohexyl-N-[5-[cyclohexyl(methyl)amino]-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]acetamide is CCCN1C(=O)C(NC(=O)CC2CCCCC2)N=C(N(C)C2CCCCC2)c2ccccc21.
What is the InChIKey of 2-cyclohexyl-N-[5-[cyclohexyl(methyl)amino]-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]acetamide?
The InChIKey is PRPHWZAHLFOPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O2/c1-3-18-31-23-17-11-10-16-22(23)26(30(2)21-14-8-5-9-15-21)29-25(27(31)33)28-24(32)19-20-12-6-4-7-13-20/h10-11,16-17,20-21,25H,3-9,12-15,18-19H2,1-2H3,(H,28,32).
What are the key properties of 2-cyclohexyl-N-[5-[cyclohexyl(methyl)amino]-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]acetamide?
2-cyclohexyl-N-[5-[cyclohexyl(methyl)amino]-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]acetamide has a molecular weight of 452.64 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-N-[5-[cyclohexyl(methyl)amino]-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]acetamide is sourced from PubChem (CID 19930399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).