1-tert-butyl-3-[2-methyl-5-[3-(methylamino)piperidine-1-carbonyl]phenyl]urea;hydrochloride

C19H31ClN4O2 — CID 119490606

IUPAC1-tert-butyl-3-[2-methyl-5-[3-(methylamino)piperidine-1-carbonyl]phenyl]urea;hydrochloride
SMILESCNC1CCCN(C(=O)c2ccc(C)c(NC(=O)NC(C)(C)C)c2)C1.Cl
InChIInChI=1S/C19H30N4O2.ClH/c1-13-8-9-14(11-16(13)21-18(25)22-19(2,3)4)17(24)23-10-6-7-15(12-23)20-5;/h8-9,11,15,20H,6-7,10,12H2,1-5H3,(H2,21,22,25);1H
InChIKeyCZXCATLEDJDQMG-UHFFFAOYSA-N
MW382.94 g/mol
LogP3.16
Rot. Bonds3

About 1-tert-butyl-3-[2-methyl-5-[3-(methylamino)piperidine-1-carbonyl]phenyl]urea;hydrochloride

1-tert-butyl-3-[2-methyl-5-[3-(methylamino)piperidine-1-carbonyl]phenyl]urea;hydrochloride (PubChem CID 119490606) has the molecular formula C19H31ClN4O2 and a molecular weight of 382.94 g/mol. Its IUPAC name is 1-tert-butyl-3-[2-methyl-5-[3-(methylamino)piperidine-1-carbonyl]phenyl]urea;hydrochloride.

Molecular Properties

Compound Name1-tert-butyl-3-[2-methyl-5-[3-(methylamino)piperidine-1-carbonyl]phenyl]urea;hydrochloride
PubChem CID119490606
Molecular FormulaC19H31ClN4O2
Molecular Weight382.94 g/mol
Exact Mass382.21
IUPAC Name1-tert-butyl-3-[2-methyl-5-[3-(methylamino)piperidine-1-carbonyl]phenyl]urea;hydrochloride
SMILESCNC1CCCN(C(=O)c2ccc(C)c(NC(=O)NC(C)(C)C)c2)C1.Cl
InChIInChI=1S/C19H30N4O2.ClH/c1-13-8-9-14(11-16(13)21-18(25)22-19(2,3)4)17(24)23-10-6-7-15(12-23)20-5;/h8-9,11,15,20H,6-7,10,12H2,1-5H3,(H2,21,22,25);1H
InChIKeyCZXCATLEDJDQMG-UHFFFAOYSA-N
XLogP3.16
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.94
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-4-[(3R)-3-(methylamino)piperidine-1-carbonyl]benzenesulfonamide
CID 124575570
3-methyl-N-[2-methyl-4-[3-(methylamino)piperidine-1-carbonyl]phenyl]butanamide;hydrochloride
CID 119493105
[(3S)-3-(methylamino)piperidin-1-yl]-(3-methylphenyl)methanone
CID 94475796
(4-fluorophenyl)-[(3S)-3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 172646152
[4-fluoro-3-(trifluoromethyl)phenyl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119492576
(3,4-diethoxyphenyl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119488249
2,3-dihydro-1,4-benzodioxin-6-yl-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 71642618
N-tert-butyl-3-(methylamino)piperidine-1-carboxamide
CID 62536561
(4-fluorophenyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 62535610
(3R)-3-(methylamino)-N-(2-methylphenyl)piperidine-1-carboxamide;hydrochloride
CID 172646427
(2,4-dimethylphenyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 62535810
(5-fluoro-2-methylphenyl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119492604

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[2-methyl-5-[3-(methylamino)piperidine-1-carbonyl]phenyl]urea;hydrochloride?
The IUPAC name of 1-tert-butyl-3-[2-methyl-5-[3-(methylamino)piperidine-1-carbonyl]phenyl]urea;hydrochloride (CID 119490606) is 1-tert-butyl-3-[2-methyl-5-[3-(methylamino)piperidine-1-carbonyl]phenyl]urea;hydrochloride.
What is the SMILES notation for 1-tert-butyl-3-[2-methyl-5-[3-(methylamino)piperidine-1-carbonyl]phenyl]urea;hydrochloride?
The canonical SMILES for 1-tert-butyl-3-[2-methyl-5-[3-(methylamino)piperidine-1-carbonyl]phenyl]urea;hydrochloride is CNC1CCCN(C(=O)c2ccc(C)c(NC(=O)NC(C)(C)C)c2)C1.Cl.
What is the InChIKey of 1-tert-butyl-3-[2-methyl-5-[3-(methylamino)piperidine-1-carbonyl]phenyl]urea;hydrochloride?
The InChIKey is CZXCATLEDJDQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2.ClH/c1-13-8-9-14(11-16(13)21-18(25)22-19(2,3)4)17(24)23-10-6-7-15(12-23)20-5;/h8-9,11,15,20H,6-7,10,12H2,1-5H3,(H2,21,22,25);1H.
What are the key properties of 1-tert-butyl-3-[2-methyl-5-[3-(methylamino)piperidine-1-carbonyl]phenyl]urea;hydrochloride?
1-tert-butyl-3-[2-methyl-5-[3-(methylamino)piperidine-1-carbonyl]phenyl]urea;hydrochloride has a molecular weight of 382.94 g/mol, XLogP of 3.16, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[2-methyl-5-[3-(methylamino)piperidine-1-carbonyl]phenyl]urea;hydrochloride is sourced from PubChem (CID 119490606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).