1-[3-[2-(1-aminoethyl)piperidine-1-carbonyl]phenyl]-3-propan-2-ylurea;hydrochloride

C18H29ClN4O2 — CID 119435979

IUPAC1-[3-[2-(1-aminoethyl)piperidine-1-carbonyl]phenyl]-3-propan-2-ylurea;hydrochloride
SMILESCC(C)NC(=O)Nc1cccc(C(=O)N2CCCCC2C(C)N)c1.Cl
InChIInChI=1S/C18H28N4O2.ClH/c1-12(2)20-18(24)21-15-8-6-7-14(11-15)17(23)22-10-5-4-9-16(22)13(3)19;/h6-8,11-13,16H,4-5,9-10,19H2,1-3H3,(H2,20,21,24);1H
InChIKeyPXCXHGQGPNIEBE-UHFFFAOYSA-N
MW368.91 g/mol
LogP2.98
Rot. Bonds4

About 1-[3-[2-(1-aminoethyl)piperidine-1-carbonyl]phenyl]-3-propan-2-ylurea;hydrochloride

1-[3-[2-(1-aminoethyl)piperidine-1-carbonyl]phenyl]-3-propan-2-ylurea;hydrochloride (PubChem CID 119435979) has the molecular formula C18H29ClN4O2 and a molecular weight of 368.91 g/mol. Its IUPAC name is 1-[3-[2-(1-aminoethyl)piperidine-1-carbonyl]phenyl]-3-propan-2-ylurea;hydrochloride.

Molecular Properties

Compound Name1-[3-[2-(1-aminoethyl)piperidine-1-carbonyl]phenyl]-3-propan-2-ylurea;hydrochloride
PubChem CID119435979
Molecular FormulaC18H29ClN4O2
Molecular Weight368.91 g/mol
Exact Mass368.20
IUPAC Name1-[3-[2-(1-aminoethyl)piperidine-1-carbonyl]phenyl]-3-propan-2-ylurea;hydrochloride
SMILESCC(C)NC(=O)Nc1cccc(C(=O)N2CCCCC2C(C)N)c1.Cl
InChIInChI=1S/C18H28N4O2.ClH/c1-12(2)20-18(24)21-15-8-6-7-14(11-15)17(23)22-10-5-4-9-16(22)13(3)19;/h6-8,11-13,16H,4-5,9-10,19H2,1-3H3,(H2,20,21,24);1H
InChIKeyPXCXHGQGPNIEBE-UHFFFAOYSA-N
XLogP2.98
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.91
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[(2R)-2-[(dimethylamino)methyl]piperidine-1-carbonyl]phenyl]-3-propan-2-ylurea
CID 95152061
[2-(1-aminoethyl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119437119
[2-(1-aminoethyl)piperidin-1-yl]-[3-(methoxymethyl)phenyl]methanone;hydrochloride
CID 119437516
3-[2-(1-aminoethyl)piperidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide
CID 119436957
N-[4-[2-(1-aminoethyl)piperidine-1-carbonyl]phenyl]benzamide
CID 119436674
[2-(1-aminoethyl)piperidin-1-yl]-(3-pyridin-4-yloxyphenyl)methanone
CID 119434742
[2-(1-aminoethyl)piperidin-1-yl]-[3-(azepan-1-ylsulfonyl)phenyl]methanone;hydrochloride
CID 119435274
3-[2-(1-aminoethyl)piperidine-1-carbonyl]-N-methyl-N-propan-2-ylbenzenesulfonamide;hydrochloride
CID 119436148
[2-(1-aminoethyl)piperidin-1-yl]-quinolin-6-ylmethanone;dihydrochloride
CID 119437061
[2-(1-aminoethyl)piperidin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone;hydrochloride
CID 119435840
methyl 1-[3-[[(2S)-2-aminopropanoyl]amino]benzoyl]piperidine-2-carboxylate
CID 119322240
[(2R)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 95038925

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(1-aminoethyl)piperidine-1-carbonyl]phenyl]-3-propan-2-ylurea;hydrochloride?
The IUPAC name of 1-[3-[2-(1-aminoethyl)piperidine-1-carbonyl]phenyl]-3-propan-2-ylurea;hydrochloride (CID 119435979) is 1-[3-[2-(1-aminoethyl)piperidine-1-carbonyl]phenyl]-3-propan-2-ylurea;hydrochloride.
What is the SMILES notation for 1-[3-[2-(1-aminoethyl)piperidine-1-carbonyl]phenyl]-3-propan-2-ylurea;hydrochloride?
The canonical SMILES for 1-[3-[2-(1-aminoethyl)piperidine-1-carbonyl]phenyl]-3-propan-2-ylurea;hydrochloride is CC(C)NC(=O)Nc1cccc(C(=O)N2CCCCC2C(C)N)c1.Cl.
What is the InChIKey of 1-[3-[2-(1-aminoethyl)piperidine-1-carbonyl]phenyl]-3-propan-2-ylurea;hydrochloride?
The InChIKey is PXCXHGQGPNIEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2.ClH/c1-12(2)20-18(24)21-15-8-6-7-14(11-15)17(23)22-10-5-4-9-16(22)13(3)19;/h6-8,11-13,16H,4-5,9-10,19H2,1-3H3,(H2,20,21,24);1H.
What are the key properties of 1-[3-[2-(1-aminoethyl)piperidine-1-carbonyl]phenyl]-3-propan-2-ylurea;hydrochloride?
1-[3-[2-(1-aminoethyl)piperidine-1-carbonyl]phenyl]-3-propan-2-ylurea;hydrochloride has a molecular weight of 368.91 g/mol, XLogP of 2.98, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(1-aminoethyl)piperidine-1-carbonyl]phenyl]-3-propan-2-ylurea;hydrochloride is sourced from PubChem (CID 119435979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).