1-(2-aminopentyl)-3-methyl-3-phenyl-1-[4-(4-propylphenyl)phenyl]urea

C28H35N3O — CID 169109482

IUPAC1-(2-aminopentyl)-3-methyl-3-phenyl-1-[4-(4-propylphenyl)phenyl]urea
SMILESCCCc1ccc(-c2ccc(N(CC(N)CCC)C(=O)N(C)c3ccccc3)cc2)cc1
InChIInChI=1S/C28H35N3O/c1-4-9-22-13-15-23(16-14-22)24-17-19-27(20-18-24)31(21-25(29)10-5-2)28(32)30(3)26-11-7-6-8-12-26/h6-8,11-20,25H,4-5,9-10,21,29H2,1-3H3
InChIKeyWTPKECDKBKTASD-UHFFFAOYSA-N
MW429.61 g/mol
LogP6.50
Rot. Bonds9

About 1-(2-aminopentyl)-3-methyl-3-phenyl-1-[4-(4-propylphenyl)phenyl]urea

1-(2-aminopentyl)-3-methyl-3-phenyl-1-[4-(4-propylphenyl)phenyl]urea (PubChem CID 169109482) has the molecular formula C28H35N3O and a molecular weight of 429.61 g/mol. Its IUPAC name is 1-(2-aminopentyl)-3-methyl-3-phenyl-1-[4-(4-propylphenyl)phenyl]urea.

Molecular Properties

Compound Name1-(2-aminopentyl)-3-methyl-3-phenyl-1-[4-(4-propylphenyl)phenyl]urea
PubChem CID169109482
Molecular FormulaC28H35N3O
Molecular Weight429.61 g/mol
Exact Mass429.28
IUPAC Name1-(2-aminopentyl)-3-methyl-3-phenyl-1-[4-(4-propylphenyl)phenyl]urea
SMILESCCCc1ccc(-c2ccc(N(CC(N)CCC)C(=O)N(C)c3ccccc3)cc2)cc1
InChIInChI=1S/C28H35N3O/c1-4-9-22-13-15-23(16-14-22)24-17-19-27(20-18-24)31(21-25(29)10-5-2)28(32)30(3)26-11-7-6-8-12-26/h6-8,11-20,25H,4-5,9-10,21,29H2,1-3H3
InChIKeyWTPKECDKBKTASD-UHFFFAOYSA-N
XLogP6.50
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.61
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl-(4-propylphenyl)carbamic acid
CID 115170704
N-[4-[4-(N-(4-hexan-3-ylphenyl)anilino)phenyl]phenyl]-N-phenyl-4-propylaniline
CID 71125825
N-methyl-N-phenyl-4-propylbenzamide
CID 47719630
1-(2-amino-3-methoxypropyl)-3-benzyl-1-[4-(4-propylphenyl)phenyl]urea;ethane
CID 169109483
1-[(2S,3S)-2-amino-3-methylpentyl]-3-[(1S)-1-phenylethyl]-1-[4-(4-propylphenyl)phenyl]urea
CID 169109446
1-N,4-N-diphenyl-1-N,4-N-bis(4-propylphenyl)benzene-1,4-diamine
CID 157362668
2-chloro-N-methyl-N-phenyl-2-(4-propylphenoxy)acetamide
CID 67173755
3-amino-N,2-dimethyl-N-(4-phenylphenyl)propanamide
CID 115153554
(2S)-2-amino-N-butyl-N-phenylpentanamide
CID 107569866
(3R)-1-phenylhexan-3-amine
CID 66612996
CID 175306290
CID 175306290
magnesium;1-phenyl-4-propylbenzene;bromide
CID 172966719

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminopentyl)-3-methyl-3-phenyl-1-[4-(4-propylphenyl)phenyl]urea?
The IUPAC name of 1-(2-aminopentyl)-3-methyl-3-phenyl-1-[4-(4-propylphenyl)phenyl]urea (CID 169109482) is 1-(2-aminopentyl)-3-methyl-3-phenyl-1-[4-(4-propylphenyl)phenyl]urea.
What is the SMILES notation for 1-(2-aminopentyl)-3-methyl-3-phenyl-1-[4-(4-propylphenyl)phenyl]urea?
The canonical SMILES for 1-(2-aminopentyl)-3-methyl-3-phenyl-1-[4-(4-propylphenyl)phenyl]urea is CCCc1ccc(-c2ccc(N(CC(N)CCC)C(=O)N(C)c3ccccc3)cc2)cc1.
What is the InChIKey of 1-(2-aminopentyl)-3-methyl-3-phenyl-1-[4-(4-propylphenyl)phenyl]urea?
The InChIKey is WTPKECDKBKTASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O/c1-4-9-22-13-15-23(16-14-22)24-17-19-27(20-18-24)31(21-25(29)10-5-2)28(32)30(3)26-11-7-6-8-12-26/h6-8,11-20,25H,4-5,9-10,21,29H2,1-3H3.
What are the key properties of 1-(2-aminopentyl)-3-methyl-3-phenyl-1-[4-(4-propylphenyl)phenyl]urea?
1-(2-aminopentyl)-3-methyl-3-phenyl-1-[4-(4-propylphenyl)phenyl]urea has a molecular weight of 429.61 g/mol, XLogP of 6.50, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminopentyl)-3-methyl-3-phenyl-1-[4-(4-propylphenyl)phenyl]urea is sourced from PubChem (CID 169109482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).