N-(2-cyanoethyl)-2-(methylamino)-3-nitro-N-propan-2-ylbenzamide

C14H18N4O3 — CID 115936674

IUPACN-(2-cyanoethyl)-2-(methylamino)-3-nitro-N-propan-2-ylbenzamide
SMILESCNc1c(C(=O)N(CCC#N)C(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O3/c1-10(2)17(9-5-8-15)14(19)11-6-4-7-12(18(20)21)13(11)16-3/h4,6-7,10,16H,5,9H2,1-3H3
InChIKeyHPUDWZIZCOVHSK-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.40
Rot. Bonds6

About N-(2-cyanoethyl)-2-(methylamino)-3-nitro-N-propan-2-ylbenzamide

N-(2-cyanoethyl)-2-(methylamino)-3-nitro-N-propan-2-ylbenzamide (PubChem CID 115936674) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-(methylamino)-3-nitro-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-(methylamino)-3-nitro-N-propan-2-ylbenzamide
PubChem CID115936674
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC NameN-(2-cyanoethyl)-2-(methylamino)-3-nitro-N-propan-2-ylbenzamide
SMILESCNc1c(C(=O)N(CCC#N)C(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O3/c1-10(2)17(9-5-8-15)14(19)11-6-4-7-12(18(20)21)13(11)16-3/h4,6-7,10,16H,5,9H2,1-3H3
InChIKeyHPUDWZIZCOVHSK-UHFFFAOYSA-N
XLogP2.40
TPSA99.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-cyanoethyl)-2-hydroxy-3-nitro-N-propan-2-ylbenzamide
CID 102741601
N-(2-cyanoethyl)-2-hydrazinyl-N-methyl-3-nitrobenzamide
CID 112580647
N-(2-cyanoethyl)-2-iodo-5-nitro-N-propan-2-ylbenzamide
CID 61040915
N-[2-(dimethylamino)ethyl]-2-(methylamino)-3-nitrobenzamide
CID 112580559
2-chloro-N-(2-hydroxyethyl)-3-nitro-N-propan-2-ylbenzamide
CID 112576318
N-ethyl-N-(3-hydroxypropyl)-2-(methylamino)-3-nitrobenzamide
CID 104773326
N-(1-cyclopropylethyl)-N-methyl-2-(methylamino)-3-nitrobenzamide
CID 115936543
N-(3-bromopropyl)-2-nitro-N-propan-2-ylbenzamide
CID 80662381
N-(2-cyanoethyl)-N-propan-2-ylquinoxaline-5-carboxamide
CID 104578300
N-[(3-hydroxycyclobutyl)methyl]-N-methyl-2-(methylamino)-3-nitrobenzamide
CID 115936858
2-chloro-N-(2-cyanoethyl)-N-propan-2-ylpyridine-3-carboxamide
CID 61040490
N',N'-dimethyl-2-(methylamino)-3-nitrobenzohydrazide
CID 112580635

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-(methylamino)-3-nitro-N-propan-2-ylbenzamide?
The IUPAC name of N-(2-cyanoethyl)-2-(methylamino)-3-nitro-N-propan-2-ylbenzamide (CID 115936674) is N-(2-cyanoethyl)-2-(methylamino)-3-nitro-N-propan-2-ylbenzamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-(methylamino)-3-nitro-N-propan-2-ylbenzamide?
The canonical SMILES for N-(2-cyanoethyl)-2-(methylamino)-3-nitro-N-propan-2-ylbenzamide is CNc1c(C(=O)N(CCC#N)C(C)C)cccc1[N+](=O)[O-].
What is the InChIKey of N-(2-cyanoethyl)-2-(methylamino)-3-nitro-N-propan-2-ylbenzamide?
The InChIKey is HPUDWZIZCOVHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-10(2)17(9-5-8-15)14(19)11-6-4-7-12(18(20)21)13(11)16-3/h4,6-7,10,16H,5,9H2,1-3H3.
What are the key properties of N-(2-cyanoethyl)-2-(methylamino)-3-nitro-N-propan-2-ylbenzamide?
N-(2-cyanoethyl)-2-(methylamino)-3-nitro-N-propan-2-ylbenzamide has a molecular weight of 290.32 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-(methylamino)-3-nitro-N-propan-2-ylbenzamide is sourced from PubChem (CID 115936674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).