1-ethyl-3-[(3S)-2-ethyl-3-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]urea

C21H24N4O2 — CID 26183085

IUPAC1-ethyl-3-[(3S)-2-ethyl-3-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]urea
SMILESCCNC(=O)NC1=Nc2ccccc2N=C(CC)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C21H24N4O2/c1-4-16-19(14-10-12-15(27-3)13-11-14)20(25-21(26)22-5-2)24-18-9-7-6-8-17(18)23-16/h6-13,19H,4-5H2,1-3H3,(H2,22,24,25,26)/t19-/m0/s1
InChIKeyZMDSNISFDKENPG-IBGZPJMESA-N
MW364.45 g/mol
LogP4.32
Rot. Bonds4

About 1-ethyl-3-[(3S)-2-ethyl-3-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]urea

1-ethyl-3-[(3S)-2-ethyl-3-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]urea (PubChem CID 26183085) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 1-ethyl-3-[(3S)-2-ethyl-3-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[(3S)-2-ethyl-3-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]urea
PubChem CID26183085
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name1-ethyl-3-[(3S)-2-ethyl-3-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]urea
SMILESCCNC(=O)NC1=Nc2ccccc2N=C(CC)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C21H24N4O2/c1-4-16-19(14-10-12-15(27-3)13-11-14)20(25-21(26)22-5-2)24-18-9-7-6-8-17(18)23-16/h6-13,19H,4-5H2,1-3H3,(H2,22,24,25,26)/t19-/m0/s1
InChIKeyZMDSNISFDKENPG-IBGZPJMESA-N
XLogP4.32
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(3S)-2-ethyl-3-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]urea?
The IUPAC name of 1-ethyl-3-[(3S)-2-ethyl-3-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]urea (CID 26183085) is 1-ethyl-3-[(3S)-2-ethyl-3-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]urea.
What is the SMILES notation for 1-ethyl-3-[(3S)-2-ethyl-3-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]urea?
The canonical SMILES for 1-ethyl-3-[(3S)-2-ethyl-3-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]urea is CCNC(=O)NC1=Nc2ccccc2N=C(CC)[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of 1-ethyl-3-[(3S)-2-ethyl-3-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]urea?
The InChIKey is ZMDSNISFDKENPG-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24N4O2/c1-4-16-19(14-10-12-15(27-3)13-11-14)20(25-21(26)22-5-2)24-18-9-7-6-8-17(18)23-16/h6-13,19H,4-5H2,1-3H3,(H2,22,24,25,26)/t19-/m0/s1.
What are the key properties of 1-ethyl-3-[(3S)-2-ethyl-3-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]urea?
1-ethyl-3-[(3S)-2-ethyl-3-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]urea has a molecular weight of 364.45 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(3S)-2-ethyl-3-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]urea is sourced from PubChem (CID 26183085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).