1-[[4-(anilinocarbamoyl)phenyl]methyl]-3-(1-naphthalen-1-ylethyl)urea

C27H26N4O2 — CID 69190689

IUPAC1-[[4-(anilinocarbamoyl)phenyl]methyl]-3-(1-naphthalen-1-ylethyl)urea
SMILESCC(NC(=O)NCc1ccc(C(=O)NNc2ccccc2)cc1)c1cccc2ccccc12
InChIInChI=1S/C27H26N4O2/c1-19(24-13-7-9-21-8-5-6-12-25(21)24)29-27(33)28-18-20-14-16-22(17-15-20)26(32)31-30-23-10-3-2-4-11-23/h2-17,19,30H,18H2,1H3,(H,31,32)(H2,28,29,33)
InChIKeyZCPXGYTUYKKKNC-UHFFFAOYSA-N
MW438.53 g/mol
LogP5.16
Rot. Bonds7

About 1-[[4-(anilinocarbamoyl)phenyl]methyl]-3-(1-naphthalen-1-ylethyl)urea

1-[[4-(anilinocarbamoyl)phenyl]methyl]-3-(1-naphthalen-1-ylethyl)urea (PubChem CID 69190689) has the molecular formula C27H26N4O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 1-[[4-(anilinocarbamoyl)phenyl]methyl]-3-(1-naphthalen-1-ylethyl)urea.

Molecular Properties

Compound Name1-[[4-(anilinocarbamoyl)phenyl]methyl]-3-(1-naphthalen-1-ylethyl)urea
PubChem CID69190689
Molecular FormulaC27H26N4O2
Molecular Weight438.53 g/mol
Exact Mass438.21
IUPAC Name1-[[4-(anilinocarbamoyl)phenyl]methyl]-3-(1-naphthalen-1-ylethyl)urea
SMILESCC(NC(=O)NCc1ccc(C(=O)NNc2ccccc2)cc1)c1cccc2ccccc12
InChIInChI=1S/C27H26N4O2/c1-19(24-13-7-9-21-8-5-6-12-25(21)24)29-27(33)28-18-20-14-16-22(17-15-20)26(32)31-30-23-10-3-2-4-11-23/h2-17,19,30H,18H2,1H3,(H,31,32)(H2,28,29,33)
InChIKeyZCPXGYTUYKKKNC-UHFFFAOYSA-N
XLogP5.16
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 55.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-(benzamidocarbamoyl)phenyl]methyl]-3-propan-2-ylurea
CID 40727881
5-(benzylcarbamoylamino)-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
CID 163231845
2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoic acid
CID 853685
N'-(1-naphthalen-1-ylethyl)-N-[(1S)-1-naphthalen-1-ylethyl]oxamide
CID 90809930
2,2,2-trichloro-N-(1-naphthalen-1-ylethyl)acetamide
CID 14511505
1-[(1S)-1-naphthalen-1-ylethyl]-3-(quinolin-8-ylmethyl)urea
CID 99785833
4-[(benzylamino)methyl]-N'-(4-propan-2-ylphenyl)benzohydrazide
CID 25072993
(2R)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoylamino]-2-phenylacetic acid
CID 14671446
trans-(2R,3R)-N-[(1S)-1-naphthalen-1-ylethyl]-2,3-diphenylcyclopropane-1-carboxamide
CID 11440730
N-(1-naphthalen-1-ylethyl)naphthalene-1-carboxamide
CID 593320
N-[2,6-di(propan-2-yl)phenyl]-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
CID 9453639
4-[(furan-2-ylmethylamino)methyl]-N-[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl]benzamide
CID 142227119

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(anilinocarbamoyl)phenyl]methyl]-3-(1-naphthalen-1-ylethyl)urea?
The IUPAC name of 1-[[4-(anilinocarbamoyl)phenyl]methyl]-3-(1-naphthalen-1-ylethyl)urea (CID 69190689) is 1-[[4-(anilinocarbamoyl)phenyl]methyl]-3-(1-naphthalen-1-ylethyl)urea.
What is the SMILES notation for 1-[[4-(anilinocarbamoyl)phenyl]methyl]-3-(1-naphthalen-1-ylethyl)urea?
The canonical SMILES for 1-[[4-(anilinocarbamoyl)phenyl]methyl]-3-(1-naphthalen-1-ylethyl)urea is CC(NC(=O)NCc1ccc(C(=O)NNc2ccccc2)cc1)c1cccc2ccccc12.
What is the InChIKey of 1-[[4-(anilinocarbamoyl)phenyl]methyl]-3-(1-naphthalen-1-ylethyl)urea?
The InChIKey is ZCPXGYTUYKKKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2/c1-19(24-13-7-9-21-8-5-6-12-25(21)24)29-27(33)28-18-20-14-16-22(17-15-20)26(32)31-30-23-10-3-2-4-11-23/h2-17,19,30H,18H2,1H3,(H,31,32)(H2,28,29,33).
What are the key properties of 1-[[4-(anilinocarbamoyl)phenyl]methyl]-3-(1-naphthalen-1-ylethyl)urea?
1-[[4-(anilinocarbamoyl)phenyl]methyl]-3-(1-naphthalen-1-ylethyl)urea has a molecular weight of 438.53 g/mol, XLogP of 5.16, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(anilinocarbamoyl)phenyl]methyl]-3-(1-naphthalen-1-ylethyl)urea is sourced from PubChem (CID 69190689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).