1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[(3S)-3,4-dihydro-2H-chromen-3-yl]urea

C24H32N4O2 — CID 92765158

IUPAC1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[(3S)-3,4-dihydro-2H-chromen-3-yl]urea
SMILESO=C(NCCCN1CCN(Cc2ccccc2)CC1)N[C@@H]1COc2ccccc2C1
InChIInChI=1S/C24H32N4O2/c29-24(26-22-17-21-9-4-5-10-23(21)30-19-22)25-11-6-12-27-13-15-28(16-14-27)18-20-7-2-1-3-8-20/h1-5,7-10,22H,6,11-19H2,(H2,25,26,29)/t22-/m0/s1
InChIKeyZKIDMGXOQJCIML-QFIPXVFZSA-N
MW408.55 g/mol
LogP2.50
Rot. Bonds7

About 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[(3S)-3,4-dihydro-2H-chromen-3-yl]urea

1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[(3S)-3,4-dihydro-2H-chromen-3-yl]urea (PubChem CID 92765158) has the molecular formula C24H32N4O2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[(3S)-3,4-dihydro-2H-chromen-3-yl]urea.

Molecular Properties

Compound Name1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[(3S)-3,4-dihydro-2H-chromen-3-yl]urea
PubChem CID92765158
Molecular FormulaC24H32N4O2
Molecular Weight408.55 g/mol
Exact Mass408.25
IUPAC Name1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[(3S)-3,4-dihydro-2H-chromen-3-yl]urea
SMILESO=C(NCCCN1CCN(Cc2ccccc2)CC1)N[C@@H]1COc2ccccc2C1
InChIInChI=1S/C24H32N4O2/c29-24(26-22-17-21-9-4-5-10-23(21)30-19-22)25-11-6-12-27-13-15-28(16-14-27)18-20-7-2-1-3-8-20/h1-5,7-10,22H,6,11-19H2,(H2,25,26,29)/t22-/m0/s1
InChIKeyZKIDMGXOQJCIML-QFIPXVFZSA-N
XLogP2.50
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dihydro-2H-chromen-3-yl)-3-[3-(4-ethylpiperazin-1-yl)propyl]urea
CID 22580823
1-[(3R)-3,4-dihydro-2H-chromen-3-yl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea
CID 92765157
1-(3,4-dihydro-2H-chromen-3-yl)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]urea
CID 22580866
1-[3-(4-benzylpiperazin-1-yl)propyl]-3-(2-hydroxyethyl)urea
CID 110894265
N-[(3R)-3,4-dihydro-2H-chromen-3-yl]benzamide
CID 93499192
1-[3-(benzenesulfonyl)propyl]-3-(1-benzylpiperidin-4-yl)urea
CID 60592524
(2S)-1-acetyl-N-[3-(4-benzylpiperazin-1-yl)propyl]-2,3-dihydroindole-2-carboxamide
CID 92765074
1-benzyl-N-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-4-methylpiperidine-4-carboxamide
CID 126805018
1-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]urea
CID 100729075
1-(3,4-dihydro-2H-chromen-3-yl)-3-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]urea
CID 126794302
1-amino-N-[3-(4-benzylpiperazin-1-yl)propyl]cyclopropane-1-carboxamide
CID 119901973
(4-benzylpiperazin-1-yl)-(3,4-dihydro-2H-chromen-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 154885137

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[(3S)-3,4-dihydro-2H-chromen-3-yl]urea?
The IUPAC name of 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[(3S)-3,4-dihydro-2H-chromen-3-yl]urea (CID 92765158) is 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[(3S)-3,4-dihydro-2H-chromen-3-yl]urea.
What is the SMILES notation for 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[(3S)-3,4-dihydro-2H-chromen-3-yl]urea?
The canonical SMILES for 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[(3S)-3,4-dihydro-2H-chromen-3-yl]urea is O=C(NCCCN1CCN(Cc2ccccc2)CC1)N[C@@H]1COc2ccccc2C1.
What is the InChIKey of 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[(3S)-3,4-dihydro-2H-chromen-3-yl]urea?
The InChIKey is ZKIDMGXOQJCIML-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H32N4O2/c29-24(26-22-17-21-9-4-5-10-23(21)30-19-22)25-11-6-12-27-13-15-28(16-14-27)18-20-7-2-1-3-8-20/h1-5,7-10,22H,6,11-19H2,(H2,25,26,29)/t22-/m0/s1.
What are the key properties of 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[(3S)-3,4-dihydro-2H-chromen-3-yl]urea?
1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[(3S)-3,4-dihydro-2H-chromen-3-yl]urea has a molecular weight of 408.55 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[(3S)-3,4-dihydro-2H-chromen-3-yl]urea is sourced from PubChem (CID 92765158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).