1-benzyl-3-phenyl-1-(1-phenylhex-1-yn-3-yl)urea

C26H26N2O — CID 53388250

IUPAC1-benzyl-3-phenyl-1-(1-phenylhex-1-yn-3-yl)urea
SMILESCCCC(C#Cc1ccccc1)N(Cc1ccccc1)C(=O)Nc1ccccc1
InChIInChI=1S/C26H26N2O/c1-2-12-25(20-19-22-13-6-3-7-14-22)28(21-23-15-8-4-9-16-23)26(29)27-24-17-10-5-11-18-24/h3-11,13-18,25H,2,12,21H2,1H3,(H,27,29)
InChIKeyLUFVXZXDUAPXBQ-UHFFFAOYSA-N
MW382.51 g/mol
LogP5.94
Rot. Bonds6

About 1-benzyl-3-phenyl-1-(1-phenylhex-1-yn-3-yl)urea

1-benzyl-3-phenyl-1-(1-phenylhex-1-yn-3-yl)urea (PubChem CID 53388250) has the molecular formula C26H26N2O and a molecular weight of 382.51 g/mol. Its IUPAC name is 1-benzyl-3-phenyl-1-(1-phenylhex-1-yn-3-yl)urea.

Molecular Properties

Compound Name1-benzyl-3-phenyl-1-(1-phenylhex-1-yn-3-yl)urea
PubChem CID53388250
Molecular FormulaC26H26N2O
Molecular Weight382.51 g/mol
Exact Mass382.20
IUPAC Name1-benzyl-3-phenyl-1-(1-phenylhex-1-yn-3-yl)urea
SMILESCCCC(C#Cc1ccccc1)N(Cc1ccccc1)C(=O)Nc1ccccc1
InChIInChI=1S/C26H26N2O/c1-2-12-25(20-19-22-13-6-3-7-14-22)28(21-23-15-8-4-9-16-23)26(29)27-24-17-10-5-11-18-24/h3-11,13-18,25H,2,12,21H2,1H3,(H,27,29)
InChIKeyLUFVXZXDUAPXBQ-UHFFFAOYSA-N
XLogP5.94
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.51
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-phenyl-1-propan-2-ylurea;ethane
CID 160933231
N-benzyl-N-(1-phenylhept-1-yn-3-yl)hydroxylamine
CID 101462784
1-[(4-chlorophenyl)methyl]-1-hexan-2-yl-3-phenylurea
CID 143030440
1-benzyl-3-phenyl-1-propylurea
CID 78786424
ethyl 2-(dibenzylamino)-4-phenylbut-3-ynoate
CID 86069558
N,N-diethyl-1,4-diphenylbut-3-yn-2-amine
CID 23239570
1-benzyl-3-(3-methylphenyl)-1-propan-2-ylurea
CID 51295493
1-[benzyl(methyl)amino]-1-methyl-3-phenylurea
CID 70294389
1-[4-[benzyl(ethyl)amino]phenyl]-3-phenylurea
CID 112982864
3-[4-[benzyl(methyl)amino]phenyl]-1,1-diethylurea
CID 60543423
1-benzyl-3-(3-chlorophenyl)-1-[5-(diethylamino)pentan-2-yl]urea
CID 42695687
1-[(4-tert-butylphenyl)methyl]-1-(1,2-diphenylethyl)-3-phenylurea
CID 3590389

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-phenyl-1-(1-phenylhex-1-yn-3-yl)urea?
The IUPAC name of 1-benzyl-3-phenyl-1-(1-phenylhex-1-yn-3-yl)urea (CID 53388250) is 1-benzyl-3-phenyl-1-(1-phenylhex-1-yn-3-yl)urea.
What is the SMILES notation for 1-benzyl-3-phenyl-1-(1-phenylhex-1-yn-3-yl)urea?
The canonical SMILES for 1-benzyl-3-phenyl-1-(1-phenylhex-1-yn-3-yl)urea is CCCC(C#Cc1ccccc1)N(Cc1ccccc1)C(=O)Nc1ccccc1.
What is the InChIKey of 1-benzyl-3-phenyl-1-(1-phenylhex-1-yn-3-yl)urea?
The InChIKey is LUFVXZXDUAPXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O/c1-2-12-25(20-19-22-13-6-3-7-14-22)28(21-23-15-8-4-9-16-23)26(29)27-24-17-10-5-11-18-24/h3-11,13-18,25H,2,12,21H2,1H3,(H,27,29).
What are the key properties of 1-benzyl-3-phenyl-1-(1-phenylhex-1-yn-3-yl)urea?
1-benzyl-3-phenyl-1-(1-phenylhex-1-yn-3-yl)urea has a molecular weight of 382.51 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-phenyl-1-(1-phenylhex-1-yn-3-yl)urea is sourced from PubChem (CID 53388250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).