2-[4-[[(3S)-5-cyclohexyl-2-oxo-3-propan-2-yl-3H-1,4-benzodiazepin-1-yl]methyl]phenyl]guanidine

C26H33N5O — CID 53322658

IUPAC2-[4-[[(3S)-5-cyclohexyl-2-oxo-3-propan-2-yl-3H-1,4-benzodiazepin-1-yl]methyl]phenyl]guanidine
SMILESCC(C)[C@@H]1N=C(C2CCCCC2)c2ccccc2N(Cc2ccc(N=C(N)N)cc2)C1=O
InChIInChI=1S/C26H33N5O/c1-17(2)23-25(32)31(16-18-12-14-20(15-13-18)29-26(27)28)22-11-7-6-10-21(22)24(30-23)19-8-4-3-5-9-19/h6-7,10-15,17,19,23H,3-5,8-9,16H2,1-2H3,(H4,27,28,29)/t23-/m0/s1
InChIKeyHNMOCLKMJHPVTD-QHCPKHFHSA-N
MW431.58 g/mol
LogP4.53
Rot. Bonds5

About 2-[4-[[(3S)-5-cyclohexyl-2-oxo-3-propan-2-yl-3H-1,4-benzodiazepin-1-yl]methyl]phenyl]guanidine

2-[4-[[(3S)-5-cyclohexyl-2-oxo-3-propan-2-yl-3H-1,4-benzodiazepin-1-yl]methyl]phenyl]guanidine (PubChem CID 53322658) has the molecular formula C26H33N5O and a molecular weight of 431.58 g/mol. Its IUPAC name is 2-[4-[[(3S)-5-cyclohexyl-2-oxo-3-propan-2-yl-3H-1,4-benzodiazepin-1-yl]methyl]phenyl]guanidine.

Molecular Properties

Compound Name2-[4-[[(3S)-5-cyclohexyl-2-oxo-3-propan-2-yl-3H-1,4-benzodiazepin-1-yl]methyl]phenyl]guanidine
PubChem CID53322658
Molecular FormulaC26H33N5O
Molecular Weight431.58 g/mol
Exact Mass431.27
IUPAC Name2-[4-[[(3S)-5-cyclohexyl-2-oxo-3-propan-2-yl-3H-1,4-benzodiazepin-1-yl]methyl]phenyl]guanidine
SMILESCC(C)[C@@H]1N=C(C2CCCCC2)c2ccccc2N(Cc2ccc(N=C(N)N)cc2)C1=O
InChIInChI=1S/C26H33N5O/c1-17(2)23-25(32)31(16-18-12-14-20(15-13-18)29-26(27)28)22-11-7-6-10-21(22)24(30-23)19-8-4-3-5-9-19/h6-7,10-15,17,19,23H,3-5,8-9,16H2,1-2H3,(H4,27,28,29)/t23-/m0/s1
InChIKeyHNMOCLKMJHPVTD-QHCPKHFHSA-N
XLogP4.53
TPSA97.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3S)-5-cyclohexyl-2-oxo-3-propan-2-yl-3H-1,4-benzodiazepin-1-yl]methyl]phenyl]guanidine?
The IUPAC name of 2-[4-[[(3S)-5-cyclohexyl-2-oxo-3-propan-2-yl-3H-1,4-benzodiazepin-1-yl]methyl]phenyl]guanidine (CID 53322658) is 2-[4-[[(3S)-5-cyclohexyl-2-oxo-3-propan-2-yl-3H-1,4-benzodiazepin-1-yl]methyl]phenyl]guanidine.
What is the SMILES notation for 2-[4-[[(3S)-5-cyclohexyl-2-oxo-3-propan-2-yl-3H-1,4-benzodiazepin-1-yl]methyl]phenyl]guanidine?
The canonical SMILES for 2-[4-[[(3S)-5-cyclohexyl-2-oxo-3-propan-2-yl-3H-1,4-benzodiazepin-1-yl]methyl]phenyl]guanidine is CC(C)[C@@H]1N=C(C2CCCCC2)c2ccccc2N(Cc2ccc(N=C(N)N)cc2)C1=O.
What is the InChIKey of 2-[4-[[(3S)-5-cyclohexyl-2-oxo-3-propan-2-yl-3H-1,4-benzodiazepin-1-yl]methyl]phenyl]guanidine?
The InChIKey is HNMOCLKMJHPVTD-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H33N5O/c1-17(2)23-25(32)31(16-18-12-14-20(15-13-18)29-26(27)28)22-11-7-6-10-21(22)24(30-23)19-8-4-3-5-9-19/h6-7,10-15,17,19,23H,3-5,8-9,16H2,1-2H3,(H4,27,28,29)/t23-/m0/s1.
What are the key properties of 2-[4-[[(3S)-5-cyclohexyl-2-oxo-3-propan-2-yl-3H-1,4-benzodiazepin-1-yl]methyl]phenyl]guanidine?
2-[4-[[(3S)-5-cyclohexyl-2-oxo-3-propan-2-yl-3H-1,4-benzodiazepin-1-yl]methyl]phenyl]guanidine has a molecular weight of 431.58 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3S)-5-cyclohexyl-2-oxo-3-propan-2-yl-3H-1,4-benzodiazepin-1-yl]methyl]phenyl]guanidine is sourced from PubChem (CID 53322658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).