1-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-propylurea

C18H29N3O — CID 125059089

IUPAC1-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-propylurea
SMILESCCCNC(=O)N[C@H](C)c1ccc(N2CCC[C@H](C)C2)cc1
InChIInChI=1S/C18H29N3O/c1-4-11-19-18(22)20-15(3)16-7-9-17(10-8-16)21-12-5-6-14(2)13-21/h7-10,14-15H,4-6,11-13H2,1-3H3,(H2,19,20,22)/t14-,15+/m0/s1
InChIKeyOSHUWBSGIBTYFF-LSDHHAIUSA-N
MW303.45 g/mol
LogP3.69
Rot. Bonds5

About 1-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-propylurea

1-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-propylurea (PubChem CID 125059089) has the molecular formula C18H29N3O and a molecular weight of 303.45 g/mol. Its IUPAC name is 1-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-propylurea.

Molecular Properties

Compound Name1-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-propylurea
PubChem CID125059089
Molecular FormulaC18H29N3O
Molecular Weight303.45 g/mol
Exact Mass303.23
IUPAC Name1-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-propylurea
SMILESCCCNC(=O)N[C@H](C)c1ccc(N2CCC[C@H](C)C2)cc1
InChIInChI=1S/C18H29N3O/c1-4-11-19-18(22)20-15(3)16-7-9-17(10-8-16)21-12-5-6-14(2)13-21/h7-10,14-15H,4-6,11-13H2,1-3H3,(H2,19,20,22)/t14-,15+/m0/s1
InChIKeyOSHUWBSGIBTYFF-LSDHHAIUSA-N
XLogP3.69
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide
CID 98771920
2-(4-ethylphenyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide
CID 125054369
2-(4-methylphenyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide
CID 125044027
N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-4-propoxybenzamide
CID 125044064
2-(1-methylpiperidin-4-yl)-N-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide
CID 99970017
4-chloro-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide
CID 125042505
3-(4-methylphenyl)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]propanamide
CID 132654688
(E)-3-(4-methylphenyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]prop-2-enamide
CID 125042583
(E)-3-(4-methylphenyl)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide
CID 132654537
2-(4-ethylphenoxy)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 132657062
N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-4-phenylbenzamide
CID 125042587
(E)-3-(4-chlorophenyl)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide
CID 132657685

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-propylurea?
The IUPAC name of 1-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-propylurea (CID 125059089) is 1-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-propylurea.
What is the SMILES notation for 1-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-propylurea?
The canonical SMILES for 1-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-propylurea is CCCNC(=O)N[C@H](C)c1ccc(N2CCC[C@H](C)C2)cc1.
What is the InChIKey of 1-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-propylurea?
The InChIKey is OSHUWBSGIBTYFF-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H29N3O/c1-4-11-19-18(22)20-15(3)16-7-9-17(10-8-16)21-12-5-6-14(2)13-21/h7-10,14-15H,4-6,11-13H2,1-3H3,(H2,19,20,22)/t14-,15+/m0/s1.
What are the key properties of 1-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-propylurea?
1-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-propylurea has a molecular weight of 303.45 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-propylurea is sourced from PubChem (CID 125059089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).