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

C26H33N5O2 — CID 67849745

IUPAC1-(3-methylphenyl)-1-[5-(1-methylpiperidin-2-yl)-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]urea
SMILESCCCN1C(=O)C(N(C(N)=O)c2cccc(C)c2)N=C(C2CCCCN2C)c2ccccc21
InChIInChI=1S/C26H33N5O2/c1-4-15-30-21-13-6-5-12-20(21)23(22-14-7-8-16-29(22)3)28-24(25(30)32)31(26(27)33)19-11-9-10-18(2)17-19/h5-6,9-13,17,22,24H,4,7-8,14-16H2,1-3H3,(H2,27,33)
InChIKeyUBSLVNAFEBWODD-UHFFFAOYSA-N
MW447.58 g/mol
LogP3.94
Rot. Bonds5

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

1-(3-methylphenyl)-1-[5-(1-methylpiperidin-2-yl)-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]urea (PubChem CID 67849745) has the molecular formula C26H33N5O2 and a molecular weight of 447.58 g/mol. Its IUPAC name is 1-(3-methylphenyl)-1-[5-(1-methylpiperidin-2-yl)-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]urea.

Molecular Properties

Compound Name1-(3-methylphenyl)-1-[5-(1-methylpiperidin-2-yl)-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]urea
PubChem CID67849745
Molecular FormulaC26H33N5O2
Molecular Weight447.58 g/mol
Exact Mass447.26
IUPAC Name1-(3-methylphenyl)-1-[5-(1-methylpiperidin-2-yl)-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]urea
SMILESCCCN1C(=O)C(N(C(N)=O)c2cccc(C)c2)N=C(C2CCCCN2C)c2ccccc21
InChIInChI=1S/C26H33N5O2/c1-4-15-30-21-13-6-5-12-20(21)23(22-14-7-8-16-29(22)3)28-24(25(30)32)31(26(27)33)19-11-9-10-18(2)17-19/h5-6,9-13,17,22,24H,4,7-8,14-16H2,1-3H3,(H2,27,33)
InChIKeyUBSLVNAFEBWODD-UHFFFAOYSA-N
XLogP3.94
TPSA82.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-1-[5-(1-methylpiperidin-2-yl)-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]urea?
The IUPAC name of 1-(3-methylphenyl)-1-[5-(1-methylpiperidin-2-yl)-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]urea (CID 67849745) is 1-(3-methylphenyl)-1-[5-(1-methylpiperidin-2-yl)-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]urea.
What is the SMILES notation for 1-(3-methylphenyl)-1-[5-(1-methylpiperidin-2-yl)-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]urea?
The canonical SMILES for 1-(3-methylphenyl)-1-[5-(1-methylpiperidin-2-yl)-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]urea is CCCN1C(=O)C(N(C(N)=O)c2cccc(C)c2)N=C(C2CCCCN2C)c2ccccc21.
What is the InChIKey of 1-(3-methylphenyl)-1-[5-(1-methylpiperidin-2-yl)-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]urea?
The InChIKey is UBSLVNAFEBWODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O2/c1-4-15-30-21-13-6-5-12-20(21)23(22-14-7-8-16-29(22)3)28-24(25(30)32)31(26(27)33)19-11-9-10-18(2)17-19/h5-6,9-13,17,22,24H,4,7-8,14-16H2,1-3H3,(H2,27,33).
What are the key properties of 1-(3-methylphenyl)-1-[5-(1-methylpiperidin-2-yl)-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]urea?
1-(3-methylphenyl)-1-[5-(1-methylpiperidin-2-yl)-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]urea has a molecular weight of 447.58 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-1-[5-(1-methylpiperidin-2-yl)-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]urea is sourced from PubChem (CID 67849745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).