1-[(1S)-1-[4-(carbamoylamino)phenyl]ethyl]-3-[(4-methylphenyl)methyl]urea

C18H22N4O2 — CID 94818960

IUPAC1-[(1S)-1-[4-(carbamoylamino)phenyl]ethyl]-3-[(4-methylphenyl)methyl]urea
SMILESCc1ccc(CNC(=O)N[C@@H](C)c2ccc(NC(N)=O)cc2)cc1
InChIInChI=1S/C18H22N4O2/c1-12-3-5-14(6-4-12)11-20-18(24)21-13(2)15-7-9-16(10-8-15)22-17(19)23/h3-10,13H,11H2,1-2H3,(H3,19,22,23)(H2,20,21,24)/t13-/m0/s1
InChIKeyGQBOLSQPZLQBBT-ZDUSSCGKSA-N
MW326.40 g/mol
LogP3.05
Rot. Bonds5

About 1-[(1S)-1-[4-(carbamoylamino)phenyl]ethyl]-3-[(4-methylphenyl)methyl]urea

1-[(1S)-1-[4-(carbamoylamino)phenyl]ethyl]-3-[(4-methylphenyl)methyl]urea (PubChem CID 94818960) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 1-[(1S)-1-[4-(carbamoylamino)phenyl]ethyl]-3-[(4-methylphenyl)methyl]urea.

Molecular Properties

Compound Name1-[(1S)-1-[4-(carbamoylamino)phenyl]ethyl]-3-[(4-methylphenyl)methyl]urea
PubChem CID94818960
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name1-[(1S)-1-[4-(carbamoylamino)phenyl]ethyl]-3-[(4-methylphenyl)methyl]urea
SMILESCc1ccc(CNC(=O)N[C@@H](C)c2ccc(NC(N)=O)cc2)cc1
InChIInChI=1S/C18H22N4O2/c1-12-3-5-14(6-4-12)11-20-18(24)21-13(2)15-7-9-16(10-8-15)22-17(19)23/h3-10,13H,11H2,1-2H3,(H3,19,22,23)(H2,20,21,24)/t13-/m0/s1
InChIKeyGQBOLSQPZLQBBT-ZDUSSCGKSA-N
XLogP3.05
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R)-1-[4-(carbamoylamino)phenyl]ethyl]-3-(3-methoxypropyl)urea
CID 94780475
2-bromo-N-[1-[4-(carbamoylamino)phenyl]ethyl]acetamide
CID 63678917
N-[4-[1-(benzylcarbamoylamino)ethyl]phenyl]cyclopropanecarboxamide
CID 46584043
(2S)-2-[(4-methylphenyl)methylcarbamoylamino]propanoic acid
CID 5423731
3-[(4-methylphenyl)methylcarbamoylamino]butanoic acid
CID 61189759
1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)urea
CID 2982210
(2R)-2-amino-N-[1-[4-(carbamoylamino)phenyl]ethyl]propanamide;hydrochloride
CID 119288550
2-amino-N-[1-[4-(carbamoylamino)phenyl]ethyl]propanamide;hydrochloride
CID 119288546
2-bromo-N-[1-[4-(carbamoylamino)phenyl]ethyl]propanamide
CID 107903500
1-[(4-fluorophenyl)methyl]-3-(1-phenylethyl)urea
CID 51290878
N-[[4-(carbamoylamino)phenyl]methyl]-2-methyl-3-(methylamino)propanamide
CID 119701163
1-[(4-chlorophenyl)methyl]-3-(1-phenylethyl)urea
CID 108899206

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[4-(carbamoylamino)phenyl]ethyl]-3-[(4-methylphenyl)methyl]urea?
The IUPAC name of 1-[(1S)-1-[4-(carbamoylamino)phenyl]ethyl]-3-[(4-methylphenyl)methyl]urea (CID 94818960) is 1-[(1S)-1-[4-(carbamoylamino)phenyl]ethyl]-3-[(4-methylphenyl)methyl]urea.
What is the SMILES notation for 1-[(1S)-1-[4-(carbamoylamino)phenyl]ethyl]-3-[(4-methylphenyl)methyl]urea?
The canonical SMILES for 1-[(1S)-1-[4-(carbamoylamino)phenyl]ethyl]-3-[(4-methylphenyl)methyl]urea is Cc1ccc(CNC(=O)N[C@@H](C)c2ccc(NC(N)=O)cc2)cc1.
What is the InChIKey of 1-[(1S)-1-[4-(carbamoylamino)phenyl]ethyl]-3-[(4-methylphenyl)methyl]urea?
The InChIKey is GQBOLSQPZLQBBT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-12-3-5-14(6-4-12)11-20-18(24)21-13(2)15-7-9-16(10-8-15)22-17(19)23/h3-10,13H,11H2,1-2H3,(H3,19,22,23)(H2,20,21,24)/t13-/m0/s1.
What are the key properties of 1-[(1S)-1-[4-(carbamoylamino)phenyl]ethyl]-3-[(4-methylphenyl)methyl]urea?
1-[(1S)-1-[4-(carbamoylamino)phenyl]ethyl]-3-[(4-methylphenyl)methyl]urea has a molecular weight of 326.40 g/mol, XLogP of 3.05, 5 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[4-(carbamoylamino)phenyl]ethyl]-3-[(4-methylphenyl)methyl]urea is sourced from PubChem (CID 94818960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).