N-[(2R)-1-amino-1-oxopropan-2-yl]-N-methyl-3-nitro-4-[[(1S)-1-pyridin-2-ylethyl]amino]benzamide

C18H21N5O4 — CID 99781849

IUPACN-[(2R)-1-amino-1-oxopropan-2-yl]-N-methyl-3-nitro-4-[[(1S)-1-pyridin-2-ylethyl]amino]benzamide
SMILESC[C@H](Nc1ccc(C(=O)N(C)[C@H](C)C(N)=O)cc1[N+](=O)[O-])c1ccccn1
InChIInChI=1S/C18H21N5O4/c1-11(14-6-4-5-9-20-14)21-15-8-7-13(10-16(15)23(26)27)18(25)22(3)12(2)17(19)24/h4-12,21H,1-3H3,(H2,19,24)/t11-,12+/m0/s1
InChIKeyMJMBOMLYLCTACM-NWDGAFQWSA-N
MW371.40 g/mol
LogP2.11
Rot. Bonds7

About N-[(2R)-1-amino-1-oxopropan-2-yl]-N-methyl-3-nitro-4-[[(1S)-1-pyridin-2-ylethyl]amino]benzamide

N-[(2R)-1-amino-1-oxopropan-2-yl]-N-methyl-3-nitro-4-[[(1S)-1-pyridin-2-ylethyl]amino]benzamide (PubChem CID 99781849) has the molecular formula C18H21N5O4 and a molecular weight of 371.40 g/mol. Its IUPAC name is N-[(2R)-1-amino-1-oxopropan-2-yl]-N-methyl-3-nitro-4-[[(1S)-1-pyridin-2-ylethyl]amino]benzamide.

Molecular Properties

Compound NameN-[(2R)-1-amino-1-oxopropan-2-yl]-N-methyl-3-nitro-4-[[(1S)-1-pyridin-2-ylethyl]amino]benzamide
PubChem CID99781849
Molecular FormulaC18H21N5O4
Molecular Weight371.40 g/mol
Exact Mass371.16
IUPAC NameN-[(2R)-1-amino-1-oxopropan-2-yl]-N-methyl-3-nitro-4-[[(1S)-1-pyridin-2-ylethyl]amino]benzamide
SMILESC[C@H](Nc1ccc(C(=O)N(C)[C@H](C)C(N)=O)cc1[N+](=O)[O-])c1ccccn1
InChIInChI=1S/C18H21N5O4/c1-11(14-6-4-5-9-20-14)21-15-8-7-13(10-16(15)23(26)27)18(25)22(3)12(2)17(19)24/h4-12,21H,1-3H3,(H2,19,24)/t11-,12+/m0/s1
InChIKeyMJMBOMLYLCTACM-NWDGAFQWSA-N
XLogP2.11
TPSA131.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-nitro-N-(1-pyridin-2-ylethyl)-4-(1-pyridin-2-ylethylamino)benzamide
CID 55996168
N-ethyl-3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]benzamide
CID 94459880
N-cyclopropyl-3-nitro-N-propyl-4-[[(1R)-1-pyridin-2-ylethyl]amino]benzamide
CID 97185514
azetidin-1-yl-[3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]phenyl]methanone
CID 95044302
N-[2-(methylamino)propyl]-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride
CID 120826536
azepan-1-yl-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone
CID 51124562
(2R)-3-methyl-2-[[3-nitro-4-(1-pyridin-2-ylethylamino)benzoyl]amino]butanoic acid
CID 119368767
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide
CID 55997835
N'-[3-nitro-4-(1-pyridin-2-ylethylamino)benzoyl]-1,3-benzodioxole-5-carbohydrazide
CID 55997944
2,4-difluoro-5-[[3-nitro-4-(1-pyridin-2-ylethylamino)benzoyl]amino]benzamide
CID 56570331
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone
CID 120657898
[2-(aminomethyl)pyrrolidin-1-yl]-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone
CID 119631171

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-amino-1-oxopropan-2-yl]-N-methyl-3-nitro-4-[[(1S)-1-pyridin-2-ylethyl]amino]benzamide?
The IUPAC name of N-[(2R)-1-amino-1-oxopropan-2-yl]-N-methyl-3-nitro-4-[[(1S)-1-pyridin-2-ylethyl]amino]benzamide (CID 99781849) is N-[(2R)-1-amino-1-oxopropan-2-yl]-N-methyl-3-nitro-4-[[(1S)-1-pyridin-2-ylethyl]amino]benzamide.
What is the SMILES notation for N-[(2R)-1-amino-1-oxopropan-2-yl]-N-methyl-3-nitro-4-[[(1S)-1-pyridin-2-ylethyl]amino]benzamide?
The canonical SMILES for N-[(2R)-1-amino-1-oxopropan-2-yl]-N-methyl-3-nitro-4-[[(1S)-1-pyridin-2-ylethyl]amino]benzamide is C[C@H](Nc1ccc(C(=O)N(C)[C@H](C)C(N)=O)cc1[N+](=O)[O-])c1ccccn1.
What is the InChIKey of N-[(2R)-1-amino-1-oxopropan-2-yl]-N-methyl-3-nitro-4-[[(1S)-1-pyridin-2-ylethyl]amino]benzamide?
The InChIKey is MJMBOMLYLCTACM-NWDGAFQWSA-N. The full InChI is InChI=1S/C18H21N5O4/c1-11(14-6-4-5-9-20-14)21-15-8-7-13(10-16(15)23(26)27)18(25)22(3)12(2)17(19)24/h4-12,21H,1-3H3,(H2,19,24)/t11-,12+/m0/s1.
What are the key properties of N-[(2R)-1-amino-1-oxopropan-2-yl]-N-methyl-3-nitro-4-[[(1S)-1-pyridin-2-ylethyl]amino]benzamide?
N-[(2R)-1-amino-1-oxopropan-2-yl]-N-methyl-3-nitro-4-[[(1S)-1-pyridin-2-ylethyl]amino]benzamide has a molecular weight of 371.40 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-amino-1-oxopropan-2-yl]-N-methyl-3-nitro-4-[[(1S)-1-pyridin-2-ylethyl]amino]benzamide is sourced from PubChem (CID 99781849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).