(2R)-2-(3-oxo-4-propyl-1,4-diazepane-1-carbonyl)-4-phenylbutanenitrile

C19H25N3O2 — CID 124847750

IUPAC(2R)-2-(3-oxo-4-propyl-1,4-diazepane-1-carbonyl)-4-phenylbutanenitrile
SMILESCCCN1CCCN(C(=O)[C@@H](C#N)CCc2ccccc2)CC1=O
InChIInChI=1S/C19H25N3O2/c1-2-11-21-12-6-13-22(15-18(21)23)19(24)17(14-20)10-9-16-7-4-3-5-8-16/h3-5,7-8,17H,2,6,9-13,15H2,1H3/t17-/m1/s1
InChIKeyLMQUREQADHMDSB-QGZVFWFLSA-N
MW327.43 g/mol
LogP2.23
Rot. Bonds6

About (2R)-2-(3-oxo-4-propyl-1,4-diazepane-1-carbonyl)-4-phenylbutanenitrile

(2R)-2-(3-oxo-4-propyl-1,4-diazepane-1-carbonyl)-4-phenylbutanenitrile (PubChem CID 124847750) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is (2R)-2-(3-oxo-4-propyl-1,4-diazepane-1-carbonyl)-4-phenylbutanenitrile.

Molecular Properties

Compound Name(2R)-2-(3-oxo-4-propyl-1,4-diazepane-1-carbonyl)-4-phenylbutanenitrile
PubChem CID124847750
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name(2R)-2-(3-oxo-4-propyl-1,4-diazepane-1-carbonyl)-4-phenylbutanenitrile
SMILESCCCN1CCCN(C(=O)[C@@H](C#N)CCc2ccccc2)CC1=O
InChIInChI=1S/C19H25N3O2/c1-2-11-21-12-6-13-22(15-18(21)23)19(24)17(14-20)10-9-16-7-4-3-5-8-16/h3-5,7-8,17H,2,6,9-13,15H2,1H3/t17-/m1/s1
InChIKeyLMQUREQADHMDSB-QGZVFWFLSA-N
XLogP2.23
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-amino-4-phenylbutanoyl)-1-methyl-1,4-diazepan-2-one
CID 102888793
2-(4-methyl-3-oxopiperazine-1-carbonyl)pentanenitrile
CID 64683059
1-[(2R)-2-cyano-4-phenylbutanoyl]piperidine-4-carboxamide
CID 124733844
4-(2-hydroxy-4-methylpentanoyl)-1-(2-phenylethyl)piperazin-2-one
CID 91786581
4-(2-amino-3-phenylpropanoyl)-1-methyl-1,4-diazepan-2-one
CID 102888989
N-[(1S)-1,2-diphenylethyl]-3-oxo-4-propylpiperazine-1-carboxamide
CID 126429089
4-[2-(aminomethyl)-3-phenylpropanoyl]-1-methyl-1,4-diazepan-2-one
CID 102888728
1-(4-phenylbutanoyl)-4-propyl-1,4-diazepan-5-one
CID 26280630
4-(3-ethylphenoxy)-2-(pyrrolidine-1-carbonyl)butanenitrile
CID 82136788
(2R)-3-oxo-5-phenyl-2-(pyrrolidine-1-carbonyl)pentanenitrile
CID 98449673
N-[2-(1H-indol-3-yl)ethyl]-3-oxo-4-propyl-1,4-diazepane-1-carboxamide
CID 99791562
ethyl 2-cyano-5-phenylpentanoate
CID 14921743

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-oxo-4-propyl-1,4-diazepane-1-carbonyl)-4-phenylbutanenitrile?
The IUPAC name of (2R)-2-(3-oxo-4-propyl-1,4-diazepane-1-carbonyl)-4-phenylbutanenitrile (CID 124847750) is (2R)-2-(3-oxo-4-propyl-1,4-diazepane-1-carbonyl)-4-phenylbutanenitrile.
What is the SMILES notation for (2R)-2-(3-oxo-4-propyl-1,4-diazepane-1-carbonyl)-4-phenylbutanenitrile?
The canonical SMILES for (2R)-2-(3-oxo-4-propyl-1,4-diazepane-1-carbonyl)-4-phenylbutanenitrile is CCCN1CCCN(C(=O)[C@@H](C#N)CCc2ccccc2)CC1=O.
What is the InChIKey of (2R)-2-(3-oxo-4-propyl-1,4-diazepane-1-carbonyl)-4-phenylbutanenitrile?
The InChIKey is LMQUREQADHMDSB-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-2-11-21-12-6-13-22(15-18(21)23)19(24)17(14-20)10-9-16-7-4-3-5-8-16/h3-5,7-8,17H,2,6,9-13,15H2,1H3/t17-/m1/s1.
What are the key properties of (2R)-2-(3-oxo-4-propyl-1,4-diazepane-1-carbonyl)-4-phenylbutanenitrile?
(2R)-2-(3-oxo-4-propyl-1,4-diazepane-1-carbonyl)-4-phenylbutanenitrile has a molecular weight of 327.43 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-oxo-4-propyl-1,4-diazepane-1-carbonyl)-4-phenylbutanenitrile is sourced from PubChem (CID 124847750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).