1-[(1S)-1-phenylethyl]-3-[(1S)-1-(2-piperidin-1-ylphenyl)butyl]urea

C24H33N3O — CID 10595902

IUPAC1-[(1S)-1-phenylethyl]-3-[(1S)-1-(2-piperidin-1-ylphenyl)butyl]urea
SMILESCCC[C@H](NC(=O)N[C@@H](C)c1ccccc1)c1ccccc1N1CCCCC1
InChIInChI=1S/C24H33N3O/c1-3-12-22(26-24(28)25-19(2)20-13-6-4-7-14-20)21-15-8-9-16-23(21)27-17-10-5-11-18-27/h4,6-9,13-16,19,22H,3,5,10-12,17-18H2,1-2H3,(H2,25,26,28)/t19-,22-/m0/s1
InChIKeySXDDODRZKXPUGY-UGKGYDQZSA-N
MW379.55 g/mol
LogP5.58
Rot. Bonds7

About 1-[(1S)-1-phenylethyl]-3-[(1S)-1-(2-piperidin-1-ylphenyl)butyl]urea

1-[(1S)-1-phenylethyl]-3-[(1S)-1-(2-piperidin-1-ylphenyl)butyl]urea (PubChem CID 10595902) has the molecular formula C24H33N3O and a molecular weight of 379.55 g/mol. Its IUPAC name is 1-[(1S)-1-phenylethyl]-3-[(1S)-1-(2-piperidin-1-ylphenyl)butyl]urea.

Molecular Properties

Compound Name1-[(1S)-1-phenylethyl]-3-[(1S)-1-(2-piperidin-1-ylphenyl)butyl]urea
PubChem CID10595902
Molecular FormulaC24H33N3O
Molecular Weight379.55 g/mol
Exact Mass379.26
IUPAC Name1-[(1S)-1-phenylethyl]-3-[(1S)-1-(2-piperidin-1-ylphenyl)butyl]urea
SMILESCCC[C@H](NC(=O)N[C@@H](C)c1ccccc1)c1ccccc1N1CCCCC1
InChIInChI=1S/C24H33N3O/c1-3-12-22(26-24(28)25-19(2)20-13-6-4-7-14-20)21-15-8-9-16-23(21)27-17-10-5-11-18-27/h4,6-9,13-16,19,22H,3,5,10-12,17-18H2,1-2H3,(H2,25,26,28)/t19-,22-/m0/s1
InChIKeySXDDODRZKXPUGY-UGKGYDQZSA-N
XLogP5.58
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.55
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[2-oxo-2-[1-(2-piperidin-1-ylphenyl)butylamino]ethyl]phenyl]acetic acid
CID 54544553
N-[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]acetamide
CID 10589467
ethyl 2-phenyl-2-(2-piperidin-1-ylphenyl)acetate
CID 54107897
N-[1-[2-(azepan-1-yl)phenyl]ethyl]propan-1-amine
CID 43284031
N-[1-(2-piperidin-1-ylphenyl)ethyl]propan-1-amine
CID 43284321
ethyl 4-[2-[1-[2-(azepan-1-yl)phenyl]butylamino]-2-oxoethyl]-2-ethoxybenzoate
CID 21261792
4-[2-[1-[2-(azonan-1-yl)phenyl]ethylamino]-2-oxoethyl]benzoic acid
CID 10501610
1-[2-(azepan-1-yl)phenyl]-N-propylpropan-1-amine
CID 115994785
3-phenyl-3-(2-piperidin-1-ylphenyl)propanamide
CID 140821391
1-[2-(azepan-1-yl)phenyl]-N-ethylpropan-1-amine
CID 112677754
4-[2-[1-[2-(4-methylpiperidin-1-yl)phenyl]butylamino]-2-oxoethyl]benzoic acid
CID 54156305
2-[4-(2-chlorophenyl)piperazin-1-yl]-N-[(1S)-1-phenylbutyl]acetamide
CID 9346721

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-phenylethyl]-3-[(1S)-1-(2-piperidin-1-ylphenyl)butyl]urea?
The IUPAC name of 1-[(1S)-1-phenylethyl]-3-[(1S)-1-(2-piperidin-1-ylphenyl)butyl]urea (CID 10595902) is 1-[(1S)-1-phenylethyl]-3-[(1S)-1-(2-piperidin-1-ylphenyl)butyl]urea.
What is the SMILES notation for 1-[(1S)-1-phenylethyl]-3-[(1S)-1-(2-piperidin-1-ylphenyl)butyl]urea?
The canonical SMILES for 1-[(1S)-1-phenylethyl]-3-[(1S)-1-(2-piperidin-1-ylphenyl)butyl]urea is CCC[C@H](NC(=O)N[C@@H](C)c1ccccc1)c1ccccc1N1CCCCC1.
What is the InChIKey of 1-[(1S)-1-phenylethyl]-3-[(1S)-1-(2-piperidin-1-ylphenyl)butyl]urea?
The InChIKey is SXDDODRZKXPUGY-UGKGYDQZSA-N. The full InChI is InChI=1S/C24H33N3O/c1-3-12-22(26-24(28)25-19(2)20-13-6-4-7-14-20)21-15-8-9-16-23(21)27-17-10-5-11-18-27/h4,6-9,13-16,19,22H,3,5,10-12,17-18H2,1-2H3,(H2,25,26,28)/t19-,22-/m0/s1.
What are the key properties of 1-[(1S)-1-phenylethyl]-3-[(1S)-1-(2-piperidin-1-ylphenyl)butyl]urea?
1-[(1S)-1-phenylethyl]-3-[(1S)-1-(2-piperidin-1-ylphenyl)butyl]urea has a molecular weight of 379.55 g/mol, XLogP of 5.58, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-phenylethyl]-3-[(1S)-1-(2-piperidin-1-ylphenyl)butyl]urea is sourced from PubChem (CID 10595902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).