1-(3-methylphenyl)-3-[(2S,4S)-2-methyl-6-phenyl-2,4-dihydro-1H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]urea

C26H25N5O — CID 57003440

IUPAC1-(3-methylphenyl)-3-[(2S,4S)-2-methyl-6-phenyl-2,4-dihydro-1H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]urea
SMILESCc1cccc(NC(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N3C[C@H](C)N=C23)c1
InChIInChI=1S/C26H25N5O/c1-17-9-8-12-20(15-17)28-26(32)30-24-25-27-18(2)16-31(25)22-14-7-6-13-21(22)23(29-24)19-10-4-3-5-11-19/h3-15,18,24H,16H2,1-2H3,(H2,28,30,32)/t18-,24+/m0/s1
InChIKeyNCIUZBAYZNZINS-MHECFPHRSA-N
MW423.52 g/mol
LogP4.60
Rot. Bonds3

About 1-(3-methylphenyl)-3-[(2S,4S)-2-methyl-6-phenyl-2,4-dihydro-1H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]urea

1-(3-methylphenyl)-3-[(2S,4S)-2-methyl-6-phenyl-2,4-dihydro-1H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]urea (PubChem CID 57003440) has the molecular formula C26H25N5O and a molecular weight of 423.52 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-[(2S,4S)-2-methyl-6-phenyl-2,4-dihydro-1H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]urea.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-[(2S,4S)-2-methyl-6-phenyl-2,4-dihydro-1H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]urea
PubChem CID57003440
Molecular FormulaC26H25N5O
Molecular Weight423.52 g/mol
Exact Mass423.21
IUPAC Name1-(3-methylphenyl)-3-[(2S,4S)-2-methyl-6-phenyl-2,4-dihydro-1H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]urea
SMILESCc1cccc(NC(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N3C[C@H](C)N=C23)c1
InChIInChI=1S/C26H25N5O/c1-17-9-8-12-20(15-17)28-26(32)30-24-25-27-18(2)16-31(25)22-14-7-6-13-21(22)23(29-24)19-10-4-3-5-11-19/h3-15,18,24H,16H2,1-2H3,(H2,28,30,32)/t18-,24+/m0/s1
InChIKeyNCIUZBAYZNZINS-MHECFPHRSA-N
XLogP4.60
TPSA69.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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1-[(3R)-1-(2-hydroxyethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
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2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-pyridin-4-ylacetamide
CID 10075297
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1-(3-methylphenyl)-3-(2-methyl-6-phenyl-4H-[1,3]thiazolo[5,4-d][2]benzazepin-4-yl)urea
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1-(4-bromo-3-methylphenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
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CID 10455303

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-[(2S,4S)-2-methyl-6-phenyl-2,4-dihydro-1H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]urea?
The IUPAC name of 1-(3-methylphenyl)-3-[(2S,4S)-2-methyl-6-phenyl-2,4-dihydro-1H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]urea (CID 57003440) is 1-(3-methylphenyl)-3-[(2S,4S)-2-methyl-6-phenyl-2,4-dihydro-1H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]urea.
What is the SMILES notation for 1-(3-methylphenyl)-3-[(2S,4S)-2-methyl-6-phenyl-2,4-dihydro-1H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]urea?
The canonical SMILES for 1-(3-methylphenyl)-3-[(2S,4S)-2-methyl-6-phenyl-2,4-dihydro-1H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]urea is Cc1cccc(NC(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N3C[C@H](C)N=C23)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-[(2S,4S)-2-methyl-6-phenyl-2,4-dihydro-1H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]urea?
The InChIKey is NCIUZBAYZNZINS-MHECFPHRSA-N. The full InChI is InChI=1S/C26H25N5O/c1-17-9-8-12-20(15-17)28-26(32)30-24-25-27-18(2)16-31(25)22-14-7-6-13-21(22)23(29-24)19-10-4-3-5-11-19/h3-15,18,24H,16H2,1-2H3,(H2,28,30,32)/t18-,24+/m0/s1.
What are the key properties of 1-(3-methylphenyl)-3-[(2S,4S)-2-methyl-6-phenyl-2,4-dihydro-1H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]urea?
1-(3-methylphenyl)-3-[(2S,4S)-2-methyl-6-phenyl-2,4-dihydro-1H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]urea has a molecular weight of 423.52 g/mol, XLogP of 4.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-[(2S,4S)-2-methyl-6-phenyl-2,4-dihydro-1H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]urea is sourced from PubChem (CID 57003440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).