1-tert-butyl-3-[4-chloro-3-[4-(methylaminomethyl)piperidine-1-carbonyl]phenyl]urea

C19H29ClN4O2 — CID 119543639

IUPAC1-tert-butyl-3-[4-chloro-3-[4-(methylaminomethyl)piperidine-1-carbonyl]phenyl]urea
SMILESCNCC1CCN(C(=O)c2cc(NC(=O)NC(C)(C)C)ccc2Cl)CC1
InChIInChI=1S/C19H29ClN4O2/c1-19(2,3)23-18(26)22-14-5-6-16(20)15(11-14)17(25)24-9-7-13(8-10-24)12-21-4/h5-6,11,13,21H,7-10,12H2,1-4H3,(H2,22,23,26)
InChIKeyXYIRQKFQOKBWRJ-UHFFFAOYSA-N
MW380.92 g/mol
LogP3.33
Rot. Bonds4

About 1-tert-butyl-3-[4-chloro-3-[4-(methylaminomethyl)piperidine-1-carbonyl]phenyl]urea

1-tert-butyl-3-[4-chloro-3-[4-(methylaminomethyl)piperidine-1-carbonyl]phenyl]urea (PubChem CID 119543639) has the molecular formula C19H29ClN4O2 and a molecular weight of 380.92 g/mol. Its IUPAC name is 1-tert-butyl-3-[4-chloro-3-[4-(methylaminomethyl)piperidine-1-carbonyl]phenyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[4-chloro-3-[4-(methylaminomethyl)piperidine-1-carbonyl]phenyl]urea
PubChem CID119543639
Molecular FormulaC19H29ClN4O2
Molecular Weight380.92 g/mol
Exact Mass380.20
IUPAC Name1-tert-butyl-3-[4-chloro-3-[4-(methylaminomethyl)piperidine-1-carbonyl]phenyl]urea
SMILESCNCC1CCN(C(=O)c2cc(NC(=O)NC(C)(C)C)ccc2Cl)CC1
InChIInChI=1S/C19H29ClN4O2/c1-19(2,3)23-18(26)22-14-5-6-16(20)15(11-14)17(25)24-9-7-13(8-10-24)12-21-4/h5-6,11,13,21H,7-10,12H2,1-4H3,(H2,22,23,26)
InChIKeyXYIRQKFQOKBWRJ-UHFFFAOYSA-N
XLogP3.33
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.92
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(4-aminopiperidine-1-carbonyl)-4-chlorophenyl]-3-tert-butylurea
CID 119373757
N-[4-chloro-3-[4-(methylaminomethyl)piperidine-1-carbonyl]phenyl]-3,3-dimethylbutanamide;hydrochloride
CID 119547071
N-[4-chloro-3-[3-(methylaminomethyl)piperidine-1-carbonyl]phenyl]-3,3-dimethylbutanamide;hydrochloride
CID 119399019
2-[1-[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]piperidin-4-yl]acetic acid
CID 120515452
1-[3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-4-chlorophenyl]-3-tert-butylurea;hydrochloride
CID 120809764
(2-chloro-4-fluorophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 55173736
1-tert-butyl-3-[4-chloro-3-(2-methylpiperazine-1-carbonyl)phenyl]urea
CID 119470828
(2,5-dichlorophenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80551581
(2-bromo-5-chlorophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119546124
N-[3-(4-aminopiperidine-1-carbonyl)-4-chlorophenyl]-2-methylpropanamide
CID 119376974
(2-chloro-5-phenylphenyl)-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124613032
(2-chloro-4-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119543750

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[4-chloro-3-[4-(methylaminomethyl)piperidine-1-carbonyl]phenyl]urea?
The IUPAC name of 1-tert-butyl-3-[4-chloro-3-[4-(methylaminomethyl)piperidine-1-carbonyl]phenyl]urea (CID 119543639) is 1-tert-butyl-3-[4-chloro-3-[4-(methylaminomethyl)piperidine-1-carbonyl]phenyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[4-chloro-3-[4-(methylaminomethyl)piperidine-1-carbonyl]phenyl]urea?
The canonical SMILES for 1-tert-butyl-3-[4-chloro-3-[4-(methylaminomethyl)piperidine-1-carbonyl]phenyl]urea is CNCC1CCN(C(=O)c2cc(NC(=O)NC(C)(C)C)ccc2Cl)CC1.
What is the InChIKey of 1-tert-butyl-3-[4-chloro-3-[4-(methylaminomethyl)piperidine-1-carbonyl]phenyl]urea?
The InChIKey is XYIRQKFQOKBWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClN4O2/c1-19(2,3)23-18(26)22-14-5-6-16(20)15(11-14)17(25)24-9-7-13(8-10-24)12-21-4/h5-6,11,13,21H,7-10,12H2,1-4H3,(H2,22,23,26).
What are the key properties of 1-tert-butyl-3-[4-chloro-3-[4-(methylaminomethyl)piperidine-1-carbonyl]phenyl]urea?
1-tert-butyl-3-[4-chloro-3-[4-(methylaminomethyl)piperidine-1-carbonyl]phenyl]urea has a molecular weight of 380.92 g/mol, XLogP of 3.33, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[4-chloro-3-[4-(methylaminomethyl)piperidine-1-carbonyl]phenyl]urea is sourced from PubChem (CID 119543639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).