1-tert-butyl-3-[4-chloro-3-(2-methylpiperazine-1-carbonyl)phenyl]urea

C17H25ClN4O2 — CID 119470828

IUPAC1-tert-butyl-3-[4-chloro-3-(2-methylpiperazine-1-carbonyl)phenyl]urea
SMILESCC1CNCCN1C(=O)c1cc(NC(=O)NC(C)(C)C)ccc1Cl
InChIInChI=1S/C17H25ClN4O2/c1-11-10-19-7-8-22(11)15(23)13-9-12(5-6-14(13)18)20-16(24)21-17(2,3)4/h5-6,9,11,19H,7-8,10H2,1-4H3,(H2,20,21,24)
InChIKeyLPCOHHRWEKGHBM-UHFFFAOYSA-N
MW352.87 g/mol
LogP2.69
Rot. Bonds2

About 1-tert-butyl-3-[4-chloro-3-(2-methylpiperazine-1-carbonyl)phenyl]urea

1-tert-butyl-3-[4-chloro-3-(2-methylpiperazine-1-carbonyl)phenyl]urea (PubChem CID 119470828) has the molecular formula C17H25ClN4O2 and a molecular weight of 352.87 g/mol. Its IUPAC name is 1-tert-butyl-3-[4-chloro-3-(2-methylpiperazine-1-carbonyl)phenyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[4-chloro-3-(2-methylpiperazine-1-carbonyl)phenyl]urea
PubChem CID119470828
Molecular FormulaC17H25ClN4O2
Molecular Weight352.87 g/mol
Exact Mass352.17
IUPAC Name1-tert-butyl-3-[4-chloro-3-(2-methylpiperazine-1-carbonyl)phenyl]urea
SMILESCC1CNCCN1C(=O)c1cc(NC(=O)NC(C)(C)C)ccc1Cl
InChIInChI=1S/C17H25ClN4O2/c1-11-10-19-7-8-22(11)15(23)13-9-12(5-6-14(13)18)20-16(24)21-17(2,3)4/h5-6,9,11,19H,7-8,10H2,1-4H3,(H2,20,21,24)
InChIKeyLPCOHHRWEKGHBM-UHFFFAOYSA-N
XLogP2.69
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.87
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2-chloro-5-hydroxyphenyl)-(2-methylpiperazin-1-yl)methanone
CID 106502577
1-[3-(4-aminopiperidine-1-carbonyl)-4-chlorophenyl]-3-tert-butylurea
CID 119373757
(2-chloro-5-phenylphenyl)-(2-methylpiperazin-1-yl)methanone
CID 119472210
(2,4-dichlorophenyl)-(2-methylpiperazin-1-yl)methanone
CID 62672241
5-(tert-butylcarbamoylamino)-2-chloro-N-methyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119551027
1-tert-butyl-3-[4-chloro-3-[4-(methylaminomethyl)piperidine-1-carbonyl]phenyl]urea
CID 119543639
5-(tert-butylcarbamoylamino)-2-chloro-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 119534483
(5-chloro-2-fluorophenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119472374
5-(tert-butylcarbamoylamino)-2-chloro-N-(2-methylpiperidin-3-yl)benzamide
CID 120574013
(2S)-N-tert-butyl-2-methylpiperazine-1-carboxamide
CID 82756446
(3-chloro-2-fluorophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82755442
3,5-dichloro-N-[4-(2-methylpiperazine-1-carbonyl)phenyl]benzamide;hydrochloride
CID 119470635

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[4-chloro-3-(2-methylpiperazine-1-carbonyl)phenyl]urea?
The IUPAC name of 1-tert-butyl-3-[4-chloro-3-(2-methylpiperazine-1-carbonyl)phenyl]urea (CID 119470828) is 1-tert-butyl-3-[4-chloro-3-(2-methylpiperazine-1-carbonyl)phenyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[4-chloro-3-(2-methylpiperazine-1-carbonyl)phenyl]urea?
The canonical SMILES for 1-tert-butyl-3-[4-chloro-3-(2-methylpiperazine-1-carbonyl)phenyl]urea is CC1CNCCN1C(=O)c1cc(NC(=O)NC(C)(C)C)ccc1Cl.
What is the InChIKey of 1-tert-butyl-3-[4-chloro-3-(2-methylpiperazine-1-carbonyl)phenyl]urea?
The InChIKey is LPCOHHRWEKGHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN4O2/c1-11-10-19-7-8-22(11)15(23)13-9-12(5-6-14(13)18)20-16(24)21-17(2,3)4/h5-6,9,11,19H,7-8,10H2,1-4H3,(H2,20,21,24).
What are the key properties of 1-tert-butyl-3-[4-chloro-3-(2-methylpiperazine-1-carbonyl)phenyl]urea?
1-tert-butyl-3-[4-chloro-3-(2-methylpiperazine-1-carbonyl)phenyl]urea has a molecular weight of 352.87 g/mol, XLogP of 2.69, 2 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-(2-methylpiperazine-1-carbonyl)phenyl]urea is sourced from PubChem (CID 119470828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).