1-cyclobutyl-3-[4-[(2S)-2-methylpiperazine-1-carbonyl]phenyl]urea;hydrochloride

C17H25ClN4O2 — CID 66878377

IUPAC1-cyclobutyl-3-[4-[(2S)-2-methylpiperazine-1-carbonyl]phenyl]urea;hydrochloride
SMILESC[C@H]1CNCCN1C(=O)c1ccc(NC(=O)NC2CCC2)cc1.Cl
InChIInChI=1S/C17H24N4O2.ClH/c1-12-11-18-9-10-21(12)16(22)13-5-7-15(8-6-13)20-17(23)19-14-3-2-4-14;/h5-8,12,14,18H,2-4,9-11H2,1H3,(H2,19,20,23);1H/t12-;/m0./s1
InChIKeyDJXHAYWQOPTLDJ-YDALLXLXSA-N
MW352.87 g/mol
LogP2.22
Rot. Bonds3

About 1-cyclobutyl-3-[4-[(2S)-2-methylpiperazine-1-carbonyl]phenyl]urea;hydrochloride

1-cyclobutyl-3-[4-[(2S)-2-methylpiperazine-1-carbonyl]phenyl]urea;hydrochloride (PubChem CID 66878377) has the molecular formula C17H25ClN4O2 and a molecular weight of 352.87 g/mol. Its IUPAC name is 1-cyclobutyl-3-[4-[(2S)-2-methylpiperazine-1-carbonyl]phenyl]urea;hydrochloride.

Molecular Properties

Compound Name1-cyclobutyl-3-[4-[(2S)-2-methylpiperazine-1-carbonyl]phenyl]urea;hydrochloride
PubChem CID66878377
Molecular FormulaC17H25ClN4O2
Molecular Weight352.87 g/mol
Exact Mass352.17
IUPAC Name1-cyclobutyl-3-[4-[(2S)-2-methylpiperazine-1-carbonyl]phenyl]urea;hydrochloride
SMILESC[C@H]1CNCCN1C(=O)c1ccc(NC(=O)NC2CCC2)cc1.Cl
InChIInChI=1S/C17H24N4O2.ClH/c1-12-11-18-9-10-21(12)16(22)13-5-7-15(8-6-13)20-17(23)19-14-3-2-4-14;/h5-8,12,14,18H,2-4,9-11H2,1H3,(H2,19,20,23);1H/t12-;/m0./s1
InChIKeyDJXHAYWQOPTLDJ-YDALLXLXSA-N
XLogP2.22
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.87
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-dichloro-N-[4-(2-methylpiperazine-1-carbonyl)phenyl]benzamide;hydrochloride
CID 119470635
(4-chlorophenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119472310
(4-methylphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82705562
(4-iodophenyl)-(2-methylpiperazin-1-yl)methanone
CID 62671877
(4-tert-butylphenyl)-(2-methylpiperazin-1-yl)methanone
CID 62673639
(4-tert-butylphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82705106
(4-cyclopentylsulfonylphenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119471706
[4-(cyclopropylmethoxy)phenyl]-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119471413
[4-(dimethylamino)phenyl]-(2-methylpiperazin-1-yl)methanone
CID 50999638
(4-ethylphenyl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 82705638
(2-methylpiperazin-1-yl)-(4-phenylphenyl)methanone
CID 69401759
N-(4-chlorophenyl)-4-(2-methylpiperazine-1-carbonyl)benzenesulfonamide
CID 119470429

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-3-[4-[(2S)-2-methylpiperazine-1-carbonyl]phenyl]urea;hydrochloride?
The IUPAC name of 1-cyclobutyl-3-[4-[(2S)-2-methylpiperazine-1-carbonyl]phenyl]urea;hydrochloride (CID 66878377) is 1-cyclobutyl-3-[4-[(2S)-2-methylpiperazine-1-carbonyl]phenyl]urea;hydrochloride.
What is the SMILES notation for 1-cyclobutyl-3-[4-[(2S)-2-methylpiperazine-1-carbonyl]phenyl]urea;hydrochloride?
The canonical SMILES for 1-cyclobutyl-3-[4-[(2S)-2-methylpiperazine-1-carbonyl]phenyl]urea;hydrochloride is C[C@H]1CNCCN1C(=O)c1ccc(NC(=O)NC2CCC2)cc1.Cl.
What is the InChIKey of 1-cyclobutyl-3-[4-[(2S)-2-methylpiperazine-1-carbonyl]phenyl]urea;hydrochloride?
The InChIKey is DJXHAYWQOPTLDJ-YDALLXLXSA-N. The full InChI is InChI=1S/C17H24N4O2.ClH/c1-12-11-18-9-10-21(12)16(22)13-5-7-15(8-6-13)20-17(23)19-14-3-2-4-14;/h5-8,12,14,18H,2-4,9-11H2,1H3,(H2,19,20,23);1H/t12-;/m0./s1.
What are the key properties of 1-cyclobutyl-3-[4-[(2S)-2-methylpiperazine-1-carbonyl]phenyl]urea;hydrochloride?
1-cyclobutyl-3-[4-[(2S)-2-methylpiperazine-1-carbonyl]phenyl]urea;hydrochloride has a molecular weight of 352.87 g/mol, XLogP of 2.22, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-3-[4-[(2S)-2-methylpiperazine-1-carbonyl]phenyl]urea;hydrochloride is sourced from PubChem (CID 66878377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).