N-[(2S)-1-[(4R)-4-methylazepan-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide

C17H23N3O4 — CID 94825191

IUPACN-[(2S)-1-[(4R)-4-methylazepan-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide
SMILESC[C@@H]1CCCN(C(=O)[C@H](C)NC(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C17H23N3O4/c1-12-5-4-9-19(10-8-12)17(22)13(2)18-16(21)14-6-3-7-15(11-14)20(23)24/h3,6-7,11-13H,4-5,8-10H2,1-2H3,(H,18,21)/t12-,13+/m1/s1
InChIKeyNAJNHAKAQHKHKS-OLZOCXBDSA-N
MW333.39 g/mol
LogP2.36
Rot. Bonds4

About N-[(2S)-1-[(4R)-4-methylazepan-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide

N-[(2S)-1-[(4R)-4-methylazepan-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide (PubChem CID 94825191) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is N-[(2S)-1-[(4R)-4-methylazepan-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[(4R)-4-methylazepan-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide
PubChem CID94825191
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC NameN-[(2S)-1-[(4R)-4-methylazepan-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide
SMILESC[C@@H]1CCCN(C(=O)[C@H](C)NC(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C17H23N3O4/c1-12-5-4-9-19(10-8-12)17(22)13(2)18-16(21)14-6-3-7-15(11-14)20(23)24/h3,6-7,11-13H,4-5,8-10H2,1-2H3,(H,18,21)/t12-,13+/m1/s1
InChIKeyNAJNHAKAQHKHKS-OLZOCXBDSA-N
XLogP2.36
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(3-aminopiperidin-1-yl)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 119377800
N-[1-(4-aminopiperidin-1-yl)-1-oxopropan-2-yl]-3-nitrobenzamide;hydrochloride
CID 119373398
N-[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51147697
3-nitro-N-[1-oxo-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-2-yl]benzamide
CID 55376068
N-[1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 55564684
(4-methylpiperidin-1-yl)-(3-nitrophenyl)methanone
CID 711512
1-N,3-N-bis[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzene-1,3-dicarboxamide
CID 11090985
3-nitro-N-[(2S)-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-2-yl]benzamide
CID 9226398
N-[1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 78779296
N-[(2S)-1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 34426748
[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate
CID 42160992
N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-nitrobenzamide
CID 125042570

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(4R)-4-methylazepan-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide?
The IUPAC name of N-[(2S)-1-[(4R)-4-methylazepan-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide (CID 94825191) is N-[(2S)-1-[(4R)-4-methylazepan-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[(2S)-1-[(4R)-4-methylazepan-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide?
The canonical SMILES for N-[(2S)-1-[(4R)-4-methylazepan-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide is C[C@@H]1CCCN(C(=O)[C@H](C)NC(=O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of N-[(2S)-1-[(4R)-4-methylazepan-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide?
The InChIKey is NAJNHAKAQHKHKS-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-12-5-4-9-19(10-8-12)17(22)13(2)18-16(21)14-6-3-7-15(11-14)20(23)24/h3,6-7,11-13H,4-5,8-10H2,1-2H3,(H,18,21)/t12-,13+/m1/s1.
What are the key properties of N-[(2S)-1-[(4R)-4-methylazepan-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide?
N-[(2S)-1-[(4R)-4-methylazepan-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide has a molecular weight of 333.39 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(4R)-4-methylazepan-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 94825191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).