1-benzyl-3-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]-1-propan-2-ylurea

C25H34N4O2 — CID 25054985

IUPAC1-benzyl-3-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]-1-propan-2-ylurea
SMILESCC(C)N(Cc1ccccc1)C(=O)N[C@@H]1COc2cccc(N3CCN(C)CC3)c2C1
InChIInChI=1S/C25H34N4O2/c1-19(2)29(17-20-8-5-4-6-9-20)25(30)26-21-16-22-23(10-7-11-24(22)31-18-21)28-14-12-27(3)13-15-28/h4-11,19,21H,12-18H2,1-3H3,(H,26,30)/t21-/m0/s1
InChIKeyUCODLKBPANESTG-NRFANRHFSA-N
MW422.57 g/mol
LogP3.36
Rot. Bonds5

About 1-benzyl-3-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]-1-propan-2-ylurea

1-benzyl-3-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]-1-propan-2-ylurea (PubChem CID 25054985) has the molecular formula C25H34N4O2 and a molecular weight of 422.57 g/mol. Its IUPAC name is 1-benzyl-3-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]-1-propan-2-ylurea.

Molecular Properties

Compound Name1-benzyl-3-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]-1-propan-2-ylurea
PubChem CID25054985
Molecular FormulaC25H34N4O2
Molecular Weight422.57 g/mol
Exact Mass422.27
IUPAC Name1-benzyl-3-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]-1-propan-2-ylurea
SMILESCC(C)N(Cc1ccccc1)C(=O)N[C@@H]1COc2cccc(N3CCN(C)CC3)c2C1
InChIInChI=1S/C25H34N4O2/c1-19(2)29(17-20-8-5-4-6-9-20)25(30)26-21-16-22-23(10-7-11-24(22)31-18-21)28-14-12-27(3)13-15-28/h4-11,19,21H,12-18H2,1-3H3,(H,26,30)/t21-/m0/s1
InChIKeyUCODLKBPANESTG-NRFANRHFSA-N
XLogP3.36
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]-4-propan-2-yloxybenzamide
CID 25054984
4-(dimethylamino)-N-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]benzamide
CID 22896535
[4-[[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]carbamoyl]phenyl] trifluoromethanesulfonate
CID 25054728
N-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]-4-phenylpyridine-2-carboxamide
CID 25054987
2-hydroxy-4-methoxy-N-[5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]benzamide
CID 22064018
N-[4-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]butoxy]benzamide
CID 54056567
1-benzyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)-1-propan-2-ylurea
CID 43969205
1-[(3-aminophenyl)methyl]-3-cyclopropyl-1-propan-2-ylurea
CID 62700032
N-benzyl-4-(4-methylpiperazine-1-carbonyl)-N-propan-2-ylbenzamide
CID 109046122
1-benzyl-3-[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-1-propan-2-ylurea
CID 7546779
1-benzyl-3-ethyl-1-propan-2-ylurea
CID 108890429
N-[(3R)-3,4-dihydro-2H-chromen-3-yl]benzamide
CID 93499192

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]-1-propan-2-ylurea?
The IUPAC name of 1-benzyl-3-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]-1-propan-2-ylurea (CID 25054985) is 1-benzyl-3-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]-1-propan-2-ylurea.
What is the SMILES notation for 1-benzyl-3-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]-1-propan-2-ylurea?
The canonical SMILES for 1-benzyl-3-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]-1-propan-2-ylurea is CC(C)N(Cc1ccccc1)C(=O)N[C@@H]1COc2cccc(N3CCN(C)CC3)c2C1.
What is the InChIKey of 1-benzyl-3-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]-1-propan-2-ylurea?
The InChIKey is UCODLKBPANESTG-NRFANRHFSA-N. The full InChI is InChI=1S/C25H34N4O2/c1-19(2)29(17-20-8-5-4-6-9-20)25(30)26-21-16-22-23(10-7-11-24(22)31-18-21)28-14-12-27(3)13-15-28/h4-11,19,21H,12-18H2,1-3H3,(H,26,30)/t21-/m0/s1.
What are the key properties of 1-benzyl-3-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]-1-propan-2-ylurea?
1-benzyl-3-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]-1-propan-2-ylurea has a molecular weight of 422.57 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]-1-propan-2-ylurea is sourced from PubChem (CID 25054985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).