1-(1-butyl-5-cyclohexyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]urea

C33H46N6O2 — CID 45111379

IUPAC1-(1-butyl-5-cyclohexyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]urea
SMILESCCCCN1C(=O)C(NC(=O)Nc2ccc(N3CCC(N(C)C)CC3)cc2)N=C(C2CCCCC2)c2ccccc21
InChIInChI=1S/C33H46N6O2/c1-4-5-21-39-29-14-10-9-13-28(29)30(24-11-7-6-8-12-24)35-31(32(39)40)36-33(41)34-25-15-17-27(18-16-25)38-22-19-26(20-23-38)37(2)3/h9-10,13-18,24,26,31H,4-8,11-12,19-23H2,1-3H3,(H2,34,36,41)
InChIKeyNXGDBKFPPLAPHD-UHFFFAOYSA-N
MW558.77 g/mol
LogP5.88
Rot. Bonds8

About 1-(1-butyl-5-cyclohexyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]urea

1-(1-butyl-5-cyclohexyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]urea (PubChem CID 45111379) has the molecular formula C33H46N6O2 and a molecular weight of 558.77 g/mol. Its IUPAC name is 1-(1-butyl-5-cyclohexyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]urea.

Molecular Properties

Compound Name1-(1-butyl-5-cyclohexyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]urea
PubChem CID45111379
Molecular FormulaC33H46N6O2
Molecular Weight558.77 g/mol
Exact Mass558.37
IUPAC Name1-(1-butyl-5-cyclohexyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]urea
SMILESCCCCN1C(=O)C(NC(=O)Nc2ccc(N3CCC(N(C)C)CC3)cc2)N=C(C2CCCCC2)c2ccccc21
InChIInChI=1S/C33H46N6O2/c1-4-5-21-39-29-14-10-9-13-28(29)30(24-11-7-6-8-12-24)35-31(32(39)40)36-33(41)34-25-15-17-27(18-16-25)38-22-19-26(20-23-38)37(2)3/h9-10,13-18,24,26,31H,4-8,11-12,19-23H2,1-3H3,(H2,34,36,41)
InChIKeyNXGDBKFPPLAPHD-UHFFFAOYSA-N
XLogP5.88
TPSA80.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.77
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-(5-cyclohexyl-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl)-3-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]urea
CID 10188438
2-(5-cyclohexyl-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl)-N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]acetamide
CID 10143734
1-[(3R)-5-cyclohexyl-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea
CID 15840125
1-[(3R)-5-cyclohexyl-1-(2-morpholin-4-ylethyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2,3-dihydro-1H-inden-5-yl)urea
CID 15840122
5-[[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]-2-methyl-N-methylsulfonylbenzamide
CID 54066205
N-[3-[[(3R)-5-cyclopentyl-1-ethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]sulfonylacetamide
CID 67909007
1-(3-methylphenyl)-3-(2-oxo-5-piperidin-2-yl-1-propyl-3H-1,4-benzodiazepin-3-yl)urea;hydrochloride
CID 22405354
3-(5-cyclohexyl-2-oxo-1-prop-2-enyl-3H-1,4-benzodiazepin-3-yl)-1-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-1-prop-2-enylurea
CID 10304569
1-(2,3-dihydro-1H-inden-5-yl)-3-[5-(4-methylpiperazin-1-yl)-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]urea
CID 15288177
1-(5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-(4-methoxy-2-methylphenyl)urea
CID 59714393
1-(3-methylphenyl)-3-[(3R)-2-oxo-1-propyl-5-thiomorpholin-4-yl-3H-1,4-benzodiazepin-3-yl]urea
CID 67834485
1-(3-methylphenyl)-3-[2-oxo-1-propyl-5-(1,5,5-trimethylazepan-2-yl)-3H-1,4-benzodiazepin-3-yl]urea;hydrochloride
CID 67746391

Frequently Asked Questions

What is the IUPAC name of 1-(1-butyl-5-cyclohexyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]urea?
The IUPAC name of 1-(1-butyl-5-cyclohexyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]urea (CID 45111379) is 1-(1-butyl-5-cyclohexyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]urea.
What is the SMILES notation for 1-(1-butyl-5-cyclohexyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]urea?
The canonical SMILES for 1-(1-butyl-5-cyclohexyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]urea is CCCCN1C(=O)C(NC(=O)Nc2ccc(N3CCC(N(C)C)CC3)cc2)N=C(C2CCCCC2)c2ccccc21.
What is the InChIKey of 1-(1-butyl-5-cyclohexyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]urea?
The InChIKey is NXGDBKFPPLAPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N6O2/c1-4-5-21-39-29-14-10-9-13-28(29)30(24-11-7-6-8-12-24)35-31(32(39)40)36-33(41)34-25-15-17-27(18-16-25)38-22-19-26(20-23-38)37(2)3/h9-10,13-18,24,26,31H,4-8,11-12,19-23H2,1-3H3,(H2,34,36,41).
What are the key properties of 1-(1-butyl-5-cyclohexyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]urea?
1-(1-butyl-5-cyclohexyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]urea has a molecular weight of 558.77 g/mol, XLogP of 5.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butyl-5-cyclohexyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]urea is sourced from PubChem (CID 45111379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).