1-(3-methylphenyl)-3-[(3R)-2-oxo-5-[(2S)-piperidin-2-yl]-1-propyl-3H-1,4-benzodiazepin-3-yl]urea

C25H31N5O2 — CID 10717652

IUPAC1-(3-methylphenyl)-3-[(3R)-2-oxo-5-[(2S)-piperidin-2-yl]-1-propyl-3H-1,4-benzodiazepin-3-yl]urea
SMILESCCCN1C(=O)[C@H](NC(=O)Nc2cccc(C)c2)N=C([C@@H]2CCCCN2)c2ccccc21
InChIInChI=1S/C25H31N5O2/c1-3-15-30-21-13-5-4-11-19(21)22(20-12-6-7-14-26-20)28-23(24(30)31)29-25(32)27-18-10-8-9-17(2)16-18/h4-5,8-11,13,16,20,23,26H,3,6-7,12,14-15H2,1-2H3,(H2,27,29,32)/t20-,23-/m0/s1
InChIKeyXJBDPLQRSBIOLA-REWPJTCUSA-N
MW433.56 g/mol
LogP3.83
Rot. Bonds5

About 1-(3-methylphenyl)-3-[(3R)-2-oxo-5-[(2S)-piperidin-2-yl]-1-propyl-3H-1,4-benzodiazepin-3-yl]urea

1-(3-methylphenyl)-3-[(3R)-2-oxo-5-[(2S)-piperidin-2-yl]-1-propyl-3H-1,4-benzodiazepin-3-yl]urea (PubChem CID 10717652) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-[(3R)-2-oxo-5-[(2S)-piperidin-2-yl]-1-propyl-3H-1,4-benzodiazepin-3-yl]urea.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-[(3R)-2-oxo-5-[(2S)-piperidin-2-yl]-1-propyl-3H-1,4-benzodiazepin-3-yl]urea
PubChem CID10717652
Molecular FormulaC25H31N5O2
Molecular Weight433.56 g/mol
Exact Mass433.25
IUPAC Name1-(3-methylphenyl)-3-[(3R)-2-oxo-5-[(2S)-piperidin-2-yl]-1-propyl-3H-1,4-benzodiazepin-3-yl]urea
SMILESCCCN1C(=O)[C@H](NC(=O)Nc2cccc(C)c2)N=C([C@@H]2CCCCN2)c2ccccc21
InChIInChI=1S/C25H31N5O2/c1-3-15-30-21-13-5-4-11-19(21)22(20-12-6-7-14-26-20)28-23(24(30)31)29-25(32)27-18-10-8-9-17(2)16-18/h4-5,8-11,13,16,20,23,26H,3,6-7,12,14-15H2,1-2H3,(H2,27,29,32)/t20-,23-/m0/s1
InChIKeyXJBDPLQRSBIOLA-REWPJTCUSA-N
XLogP3.83
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-[(3R)-2-oxo-5-[(2S)-piperidin-2-yl]-1-propyl-3H-1,4-benzodiazepin-3-yl]urea?
The IUPAC name of 1-(3-methylphenyl)-3-[(3R)-2-oxo-5-[(2S)-piperidin-2-yl]-1-propyl-3H-1,4-benzodiazepin-3-yl]urea (CID 10717652) is 1-(3-methylphenyl)-3-[(3R)-2-oxo-5-[(2S)-piperidin-2-yl]-1-propyl-3H-1,4-benzodiazepin-3-yl]urea.
What is the SMILES notation for 1-(3-methylphenyl)-3-[(3R)-2-oxo-5-[(2S)-piperidin-2-yl]-1-propyl-3H-1,4-benzodiazepin-3-yl]urea?
The canonical SMILES for 1-(3-methylphenyl)-3-[(3R)-2-oxo-5-[(2S)-piperidin-2-yl]-1-propyl-3H-1,4-benzodiazepin-3-yl]urea is CCCN1C(=O)[C@H](NC(=O)Nc2cccc(C)c2)N=C([C@@H]2CCCCN2)c2ccccc21.
What is the InChIKey of 1-(3-methylphenyl)-3-[(3R)-2-oxo-5-[(2S)-piperidin-2-yl]-1-propyl-3H-1,4-benzodiazepin-3-yl]urea?
The InChIKey is XJBDPLQRSBIOLA-REWPJTCUSA-N. The full InChI is InChI=1S/C25H31N5O2/c1-3-15-30-21-13-5-4-11-19(21)22(20-12-6-7-14-26-20)28-23(24(30)31)29-25(32)27-18-10-8-9-17(2)16-18/h4-5,8-11,13,16,20,23,26H,3,6-7,12,14-15H2,1-2H3,(H2,27,29,32)/t20-,23-/m0/s1.
What are the key properties of 1-(3-methylphenyl)-3-[(3R)-2-oxo-5-[(2S)-piperidin-2-yl]-1-propyl-3H-1,4-benzodiazepin-3-yl]urea?
1-(3-methylphenyl)-3-[(3R)-2-oxo-5-[(2S)-piperidin-2-yl]-1-propyl-3H-1,4-benzodiazepin-3-yl]urea has a molecular weight of 433.56 g/mol, XLogP of 3.83, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-[(3R)-2-oxo-5-[(2S)-piperidin-2-yl]-1-propyl-3H-1,4-benzodiazepin-3-yl]urea is sourced from PubChem (CID 10717652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).