(2S)-N-(3-methoxy-2,4-dimethylphenyl)-2-(2-methylpropyl)-3-oxo-1,4-diazepane-1-carboxamide

C19H29N3O3 — CID 129487731

IUPAC(2S)-N-(3-methoxy-2,4-dimethylphenyl)-2-(2-methylpropyl)-3-oxo-1,4-diazepane-1-carboxamide
SMILESCOc1c(C)ccc(NC(=O)N2CCCNC(=O)[C@@H]2CC(C)C)c1C
InChIInChI=1S/C19H29N3O3/c1-12(2)11-16-18(23)20-9-6-10-22(16)19(24)21-15-8-7-13(3)17(25-5)14(15)4/h7-8,12,16H,6,9-11H2,1-5H3,(H,20,23)(H,21,24)/t16-/m0/s1
InChIKeyQCRYEQNJSOXBKK-INIZCTEOSA-N
MW347.46 g/mol
LogP3.08
Rot. Bonds4

About (2S)-N-(3-methoxy-2,4-dimethylphenyl)-2-(2-methylpropyl)-3-oxo-1,4-diazepane-1-carboxamide

(2S)-N-(3-methoxy-2,4-dimethylphenyl)-2-(2-methylpropyl)-3-oxo-1,4-diazepane-1-carboxamide (PubChem CID 129487731) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is (2S)-N-(3-methoxy-2,4-dimethylphenyl)-2-(2-methylpropyl)-3-oxo-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-(3-methoxy-2,4-dimethylphenyl)-2-(2-methylpropyl)-3-oxo-1,4-diazepane-1-carboxamide
PubChem CID129487731
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Name(2S)-N-(3-methoxy-2,4-dimethylphenyl)-2-(2-methylpropyl)-3-oxo-1,4-diazepane-1-carboxamide
SMILESCOc1c(C)ccc(NC(=O)N2CCCNC(=O)[C@@H]2CC(C)C)c1C
InChIInChI=1S/C19H29N3O3/c1-12(2)11-16-18(23)20-9-6-10-22(16)19(24)21-15-8-7-13(3)17(25-5)14(15)4/h7-8,12,16H,6,9-11H2,1-5H3,(H,20,23)(H,21,24)/t16-/m0/s1
InChIKeyQCRYEQNJSOXBKK-INIZCTEOSA-N
XLogP3.08
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-[3-(dimethylamino)-2-methylphenyl]-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide
CID 99826136
4-[[[2-(2-methylpropyl)-3-oxo-1,4-diazepane-1-carbonyl]amino]methyl]benzoic acid
CID 122020079
bis(4-[(2S)-2-amino-3-phenylpropanoyl]-3-(2-methylpropyl)-1,4-diazepan-2-one);hydrate
CID 70477417
(2R)-N-(3-methoxy-2,4-dimethylphenyl)pyrrolidine-2-carboxamide
CID 113263992
(3S)-4-(1-methylimidazole-4-carbonyl)-3-(2-methylpropyl)-1,4-diazepan-2-one
CID 164635145
(2S)-N-(2-methyl-1,3-benzoxazol-5-yl)-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide
CID 99825783
(2S)-N-(1-methyl-2,3-dihydroindol-6-yl)-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide
CID 99826139
(2S)-2-amino-N-(3-methoxy-2,4-dimethylphenyl)propanamide
CID 61147125
(3S)-N-(3-methoxy-2,4-dimethylphenyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide
CID 124606829
methyl 4-[2-[(2S)-2-(2-methylpropyl)-3-oxopiperazin-1-yl]-2-oxoethyl]benzoate
CID 125144565
(2R)-N-(3-chloro-2,6-dimethylphenyl)-2-(2-hydroxyethyl)-3-oxopiperazine-1-carboxamide
CID 97437593
(3S)-3-(2-hydroxyethyl)-4-(4-methoxy-3,5-dimethylbenzoyl)piperazin-2-one
CID 95200368

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-methoxy-2,4-dimethylphenyl)-2-(2-methylpropyl)-3-oxo-1,4-diazepane-1-carboxamide?
The IUPAC name of (2S)-N-(3-methoxy-2,4-dimethylphenyl)-2-(2-methylpropyl)-3-oxo-1,4-diazepane-1-carboxamide (CID 129487731) is (2S)-N-(3-methoxy-2,4-dimethylphenyl)-2-(2-methylpropyl)-3-oxo-1,4-diazepane-1-carboxamide.
What is the SMILES notation for (2S)-N-(3-methoxy-2,4-dimethylphenyl)-2-(2-methylpropyl)-3-oxo-1,4-diazepane-1-carboxamide?
The canonical SMILES for (2S)-N-(3-methoxy-2,4-dimethylphenyl)-2-(2-methylpropyl)-3-oxo-1,4-diazepane-1-carboxamide is COc1c(C)ccc(NC(=O)N2CCCNC(=O)[C@@H]2CC(C)C)c1C.
What is the InChIKey of (2S)-N-(3-methoxy-2,4-dimethylphenyl)-2-(2-methylpropyl)-3-oxo-1,4-diazepane-1-carboxamide?
The InChIKey is QCRYEQNJSOXBKK-INIZCTEOSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-12(2)11-16-18(23)20-9-6-10-22(16)19(24)21-15-8-7-13(3)17(25-5)14(15)4/h7-8,12,16H,6,9-11H2,1-5H3,(H,20,23)(H,21,24)/t16-/m0/s1.
What are the key properties of (2S)-N-(3-methoxy-2,4-dimethylphenyl)-2-(2-methylpropyl)-3-oxo-1,4-diazepane-1-carboxamide?
(2S)-N-(3-methoxy-2,4-dimethylphenyl)-2-(2-methylpropyl)-3-oxo-1,4-diazepane-1-carboxamide has a molecular weight of 347.46 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-methoxy-2,4-dimethylphenyl)-2-(2-methylpropyl)-3-oxo-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 129487731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).