1-(benzhydrylideneamino)-3-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]urea

C27H30N4O — CID 155568362

IUPAC1-(benzhydrylideneamino)-3-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]urea
SMILESCC1CCN(Cc2ccc(NC(=O)NN=C(c3ccccc3)c3ccccc3)cc2)CC1
InChIInChI=1S/C27H30N4O/c1-21-16-18-31(19-17-21)20-22-12-14-25(15-13-22)28-27(32)30-29-26(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-15,21H,16-20H2,1H3,(H2,28,30,32)
InChIKeyRFBGPCFKMWJRDF-UHFFFAOYSA-N
MW426.56 g/mol
LogP5.49
Rot. Bonds6

About 1-(benzhydrylideneamino)-3-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]urea

1-(benzhydrylideneamino)-3-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]urea (PubChem CID 155568362) has the molecular formula C27H30N4O and a molecular weight of 426.56 g/mol. Its IUPAC name is 1-(benzhydrylideneamino)-3-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]urea.

Molecular Properties

Compound Name1-(benzhydrylideneamino)-3-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]urea
PubChem CID155568362
Molecular FormulaC27H30N4O
Molecular Weight426.56 g/mol
Exact Mass426.24
IUPAC Name1-(benzhydrylideneamino)-3-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]urea
SMILESCC1CCN(Cc2ccc(NC(=O)NN=C(c3ccccc3)c3ccccc3)cc2)CC1
InChIInChI=1S/C27H30N4O/c1-21-16-18-31(19-17-21)20-22-12-14-25(15-13-22)28-27(32)30-29-26(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-15,21H,16-20H2,1H3,(H2,28,30,32)
InChIKeyRFBGPCFKMWJRDF-UHFFFAOYSA-N
XLogP5.49
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-phenyl-3-[(E)-1-phenylhexylideneamino]urea
CID 6373500
1-Phenylethanone N-phenylsemicarbazone
CID 9584792
(2E)-2-[4-(diethylamino)benzylidene]-N-phenylhydrazinecarboxamide
CID 5406562
1-[(Z)-1-(4-methylphenyl)ethylideneamino]-3-phenylurea
CID 5407232
2-methyl-1-phenyl-1-propanone N-phenylsemicarbazone
CID 5411019
3,5-bis(4-fluorophenyl)-N-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-1-carboxamide
CID 11841121
N-(4-fluorophenyl)-5-(4-methylphenyl)-5-[2-(4-methylpiperazin-1-yl)ethyl]-3-phenyl-4H-pyrazole-1-carboxamide
CID 134136300
5-[2-(dimethylamino)ethyl]-N-(4-fluorophenyl)-5-(4-methylphenyl)-3-phenyl-4H-pyrazole-1-carboxamide
CID 134139055
1-phenyl-1-propanone N-phenylsemicarbazone
CID 6944388
1-[(E)-(4-azidophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea
CID 77107659
as-Triazin-3(2H)-one, 5,6-bis(p-(diethylamino)phenyl)-2-methyl-
CID 3051987
as-Triazin-3(2H)-one, 2-allyl-5,6-bis(p-(dimethylamino)phenyl)-
CID 3051989

Frequently Asked Questions

What is the IUPAC name of 1-(benzhydrylideneamino)-3-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]urea?
The IUPAC name of 1-(benzhydrylideneamino)-3-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]urea (CID 155568362) is 1-(benzhydrylideneamino)-3-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]urea.
What is the SMILES notation for 1-(benzhydrylideneamino)-3-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]urea?
The canonical SMILES for 1-(benzhydrylideneamino)-3-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]urea is CC1CCN(Cc2ccc(NC(=O)NN=C(c3ccccc3)c3ccccc3)cc2)CC1.
What is the InChIKey of 1-(benzhydrylideneamino)-3-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]urea?
The InChIKey is RFBGPCFKMWJRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O/c1-21-16-18-31(19-17-21)20-22-12-14-25(15-13-22)28-27(32)30-29-26(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-15,21H,16-20H2,1H3,(H2,28,30,32).
What are the key properties of 1-(benzhydrylideneamino)-3-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]urea?
1-(benzhydrylideneamino)-3-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]urea has a molecular weight of 426.56 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzhydrylideneamino)-3-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]urea is sourced from PubChem (CID 155568362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).