1-[[4-(4-amino-3,3-dimethylpiperidine-1-carbonyl)phenyl]methyl]-3-propan-2-ylurea;hydrochloride

C19H31ClN4O2 — CID 120815264

IUPAC1-[[4-(4-amino-3,3-dimethylpiperidine-1-carbonyl)phenyl]methyl]-3-propan-2-ylurea;hydrochloride
SMILESCC(C)NC(=O)NCc1ccc(C(=O)N2CCC(N)C(C)(C)C2)cc1.Cl
InChIInChI=1S/C19H30N4O2.ClH/c1-13(2)22-18(25)21-11-14-5-7-15(8-6-14)17(24)23-10-9-16(20)19(3,4)12-23;/h5-8,13,16H,9-12,20H2,1-4H3,(H2,21,22,25);1H
InChIKeyJMNLFOOZVNRFRR-UHFFFAOYSA-N
MW382.94 g/mol
LogP2.52
Rot. Bonds4

About 1-[[4-(4-amino-3,3-dimethylpiperidine-1-carbonyl)phenyl]methyl]-3-propan-2-ylurea;hydrochloride

1-[[4-(4-amino-3,3-dimethylpiperidine-1-carbonyl)phenyl]methyl]-3-propan-2-ylurea;hydrochloride (PubChem CID 120815264) has the molecular formula C19H31ClN4O2 and a molecular weight of 382.94 g/mol. Its IUPAC name is 1-[[4-(4-amino-3,3-dimethylpiperidine-1-carbonyl)phenyl]methyl]-3-propan-2-ylurea;hydrochloride.

Molecular Properties

Compound Name1-[[4-(4-amino-3,3-dimethylpiperidine-1-carbonyl)phenyl]methyl]-3-propan-2-ylurea;hydrochloride
PubChem CID120815264
Molecular FormulaC19H31ClN4O2
Molecular Weight382.94 g/mol
Exact Mass382.21
IUPAC Name1-[[4-(4-amino-3,3-dimethylpiperidine-1-carbonyl)phenyl]methyl]-3-propan-2-ylurea;hydrochloride
SMILESCC(C)NC(=O)NCc1ccc(C(=O)N2CCC(N)C(C)(C)C2)cc1.Cl
InChIInChI=1S/C19H30N4O2.ClH/c1-13(2)22-18(25)21-11-14-5-7-15(8-6-14)17(24)23-10-9-16(20)19(3,4)12-23;/h5-8,13,16H,9-12,20H2,1-4H3,(H2,21,22,25);1H
InChIKeyJMNLFOOZVNRFRR-UHFFFAOYSA-N
XLogP2.52
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.94
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-amino-3,3-dimethylpiperidine-1-carbonyl)phenyl]-3-propan-2-ylurea;hydrochloride
CID 120814203
1-[[4-[3-(methylamino)piperidine-1-carbonyl]phenyl]methyl]-3-propan-2-ylurea;hydrochloride
CID 119491018
2-(4-amino-3,3-dimethylpiperidin-1-yl)-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide;hydrochloride
CID 120774927
1-[4-(4-amino-3,3-dimethylpiperidine-1-carbonyl)phenyl]ethanone;hydrochloride
CID 120817656
(4-amino-3,3-dimethylpiperidin-1-yl)-phenylmethanone;hydrochloride
CID 120815405
1-[4-(4-amino-3,3-dimethylpiperidine-1-carbonyl)phenyl]ethanone
CID 120817657
4-(4-amino-3,3-dimethylpiperidine-1-carbonyl)benzamide
CID 120815235
(4-amino-3,3-dimethylpiperidin-1-yl)-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone;dihydrochloride
CID 120817158
(4-amino-3,3-dimethylpiperidin-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone
CID 120815271
3-[[4-(4-amino-3,3-dimethylpiperidine-1-carbonyl)phenyl]methyl]pyrrolidine-2,5-dione;hydrochloride
CID 120814007
1-propan-2-yl-3-[[4-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carbonyl]phenyl]methyl]urea
CID 31364987
3-[[4-(4-amino-3,3-dimethylpiperidine-1-carbonyl)phenyl]methyl]imidazolidine-2,4-dione
CID 120819379

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-amino-3,3-dimethylpiperidine-1-carbonyl)phenyl]methyl]-3-propan-2-ylurea;hydrochloride?
The IUPAC name of 1-[[4-(4-amino-3,3-dimethylpiperidine-1-carbonyl)phenyl]methyl]-3-propan-2-ylurea;hydrochloride (CID 120815264) is 1-[[4-(4-amino-3,3-dimethylpiperidine-1-carbonyl)phenyl]methyl]-3-propan-2-ylurea;hydrochloride.
What is the SMILES notation for 1-[[4-(4-amino-3,3-dimethylpiperidine-1-carbonyl)phenyl]methyl]-3-propan-2-ylurea;hydrochloride?
The canonical SMILES for 1-[[4-(4-amino-3,3-dimethylpiperidine-1-carbonyl)phenyl]methyl]-3-propan-2-ylurea;hydrochloride is CC(C)NC(=O)NCc1ccc(C(=O)N2CCC(N)C(C)(C)C2)cc1.Cl.
What is the InChIKey of 1-[[4-(4-amino-3,3-dimethylpiperidine-1-carbonyl)phenyl]methyl]-3-propan-2-ylurea;hydrochloride?
The InChIKey is JMNLFOOZVNRFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2.ClH/c1-13(2)22-18(25)21-11-14-5-7-15(8-6-14)17(24)23-10-9-16(20)19(3,4)12-23;/h5-8,13,16H,9-12,20H2,1-4H3,(H2,21,22,25);1H.
What are the key properties of 1-[[4-(4-amino-3,3-dimethylpiperidine-1-carbonyl)phenyl]methyl]-3-propan-2-ylurea;hydrochloride?
1-[[4-(4-amino-3,3-dimethylpiperidine-1-carbonyl)phenyl]methyl]-3-propan-2-ylurea;hydrochloride has a molecular weight of 382.94 g/mol, XLogP of 2.52, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-amino-3,3-dimethylpiperidine-1-carbonyl)phenyl]methyl]-3-propan-2-ylurea;hydrochloride is sourced from PubChem (CID 120815264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).