1-[4-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]phenyl]-3-phenylurea

C24H31N5O2 — CID 86958381

IUPAC1-[4-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]phenyl]-3-phenylurea
SMILESCN1CCCC(N2CCN(C(=O)c3ccc(NC(=O)Nc4ccccc4)cc3)CC2)C1
InChIInChI=1S/C24H31N5O2/c1-27-13-5-8-22(18-27)28-14-16-29(17-15-28)23(30)19-9-11-21(12-10-19)26-24(31)25-20-6-3-2-4-7-20/h2-4,6-7,9-12,22H,5,8,13-18H2,1H3,(H2,25,26,31)
InChIKeyURTJNEUMRSDLPO-UHFFFAOYSA-N
MW421.55 g/mol
LogP3.18
Rot. Bonds4

About 1-[4-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]phenyl]-3-phenylurea

1-[4-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]phenyl]-3-phenylurea (PubChem CID 86958381) has the molecular formula C24H31N5O2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 1-[4-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]phenyl]-3-phenylurea
PubChem CID86958381
Molecular FormulaC24H31N5O2
Molecular Weight421.55 g/mol
Exact Mass421.25
IUPAC Name1-[4-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]phenyl]-3-phenylurea
SMILESCN1CCCC(N2CCN(C(=O)c3ccc(NC(=O)Nc4ccccc4)cc3)CC2)C1
InChIInChI=1S/C24H31N5O2/c1-27-13-5-8-22(18-27)28-14-16-29(17-15-28)23(30)19-9-11-21(12-10-19)26-24(31)25-20-6-3-2-4-7-20/h2-4,6-7,9-12,22H,5,8,13-18H2,1H3,(H2,25,26,31)
InChIKeyURTJNEUMRSDLPO-UHFFFAOYSA-N
XLogP3.18
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]phenyl]benzamide
CID 86958179
N-[4-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 86958237
(4-anilino-3-nitrophenyl)-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methanone
CID 86958345
N-[4-(4-cyclopropylpiperazine-1-carbonyl)phenyl]acetamide
CID 110741243
4-(phenylcarbamoylamino)-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 55532549
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-hydrazinylphenyl)methanone
CID 79946058
ethyl 1-[4-(phenylcarbamoylamino)benzoyl]piperidine-3-carboxylate
CID 51250741
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[4-(propylamino)phenyl]methanone
CID 79933698
1-methyl-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea
CID 118087553
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methanone
CID 86958432
N-[3-(4-methylpiperidine-1-carbonyl)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 118779622
[2-(cyclopentylamino)-3-pyridinyl]-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methanone
CID 155950757

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]phenyl]-3-phenylurea?
The IUPAC name of 1-[4-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]phenyl]-3-phenylurea (CID 86958381) is 1-[4-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]phenyl]-3-phenylurea is CN1CCCC(N2CCN(C(=O)c3ccc(NC(=O)Nc4ccccc4)cc3)CC2)C1.
What is the InChIKey of 1-[4-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]phenyl]-3-phenylurea?
The InChIKey is URTJNEUMRSDLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2/c1-27-13-5-8-22(18-27)28-14-16-29(17-15-28)23(30)19-9-11-21(12-10-19)26-24(31)25-20-6-3-2-4-7-20/h2-4,6-7,9-12,22H,5,8,13-18H2,1H3,(H2,25,26,31).
What are the key properties of 1-[4-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]phenyl]-3-phenylurea?
1-[4-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]phenyl]-3-phenylurea has a molecular weight of 421.55 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]phenyl]-3-phenylurea is sourced from PubChem (CID 86958381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).