1-[(2S)-3-methylbutan-2-yl]-3-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]urea

C19H30N4O2 — CID 94655505

IUPAC1-[(2S)-3-methylbutan-2-yl]-3-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]urea
SMILESCC(C)[C@H](C)NC(=O)Nc1ccc(CC(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C19H30N4O2/c1-14(2)15(3)20-19(25)21-17-7-5-16(6-8-17)13-18(24)23-11-9-22(4)10-12-23/h5-8,14-15H,9-13H2,1-4H3,(H2,20,21,25)/t15-/m0/s1
InChIKeyUWRMDKHPWOCXIN-HNNXBMFYSA-N
MW346.48 g/mol
LogP2.17
Rot. Bonds5

About 1-[(2S)-3-methylbutan-2-yl]-3-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]urea

1-[(2S)-3-methylbutan-2-yl]-3-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]urea (PubChem CID 94655505) has the molecular formula C19H30N4O2 and a molecular weight of 346.48 g/mol. Its IUPAC name is 1-[(2S)-3-methylbutan-2-yl]-3-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]urea.

Molecular Properties

Compound Name1-[(2S)-3-methylbutan-2-yl]-3-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]urea
PubChem CID94655505
Molecular FormulaC19H30N4O2
Molecular Weight346.48 g/mol
Exact Mass346.24
IUPAC Name1-[(2S)-3-methylbutan-2-yl]-3-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]urea
SMILESCC(C)[C@H](C)NC(=O)Nc1ccc(CC(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C19H30N4O2/c1-14(2)15(3)20-19(25)21-17-7-5-16(6-8-17)13-18(24)23-11-9-22(4)10-12-23/h5-8,14-15H,9-13H2,1-4H3,(H2,20,21,25)/t15-/m0/s1
InChIKeyUWRMDKHPWOCXIN-HNNXBMFYSA-N
XLogP2.17
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(2S)-3-methylbutan-2-yl]-3-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]urea with MolForge

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Related Compounds

1-[(2S)-3-methylbutan-2-yl]-3-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]urea
CID 95157329
(2R)-2-amino-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]propanamide
CID 119860866
N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]prop-2-enamide
CID 166406056
1-[4-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]phenyl]-3-propan-2-ylurea
CID 55851140
N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-2-(2,2,2-trifluoroethoxy)propanamide
CID 87032175
2-(4-aminophenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 16773079
2-(4-bromophenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 884392
1-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]-3-(1-pyridin-4-ylethyl)urea
CID 60612014
2-[4-(2,3-dimethylanilino)phenyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 170503214
2-[4-[(4-methylpiperazine-1-carbonyl)amino]phenyl]acetic acid
CID 61186612
4-methoxy-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]piperidine-4-carboxamide;dihydrochloride
CID 119860883
3-amino-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119860849

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-methylbutan-2-yl]-3-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]urea?
The IUPAC name of 1-[(2S)-3-methylbutan-2-yl]-3-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]urea (CID 94655505) is 1-[(2S)-3-methylbutan-2-yl]-3-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]urea.
What is the SMILES notation for 1-[(2S)-3-methylbutan-2-yl]-3-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]urea?
The canonical SMILES for 1-[(2S)-3-methylbutan-2-yl]-3-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]urea is CC(C)[C@H](C)NC(=O)Nc1ccc(CC(=O)N2CCN(C)CC2)cc1.
What is the InChIKey of 1-[(2S)-3-methylbutan-2-yl]-3-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]urea?
The InChIKey is UWRMDKHPWOCXIN-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H30N4O2/c1-14(2)15(3)20-19(25)21-17-7-5-16(6-8-17)13-18(24)23-11-9-22(4)10-12-23/h5-8,14-15H,9-13H2,1-4H3,(H2,20,21,25)/t15-/m0/s1.
What are the key properties of 1-[(2S)-3-methylbutan-2-yl]-3-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]urea?
1-[(2S)-3-methylbutan-2-yl]-3-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]urea has a molecular weight of 346.48 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3-methylbutan-2-yl]-3-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]urea is sourced from PubChem (CID 94655505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).