2-[ethyl(pyrrolidin-2-ylmethyl)amino]-5-nitrobenzamide

C14H20N4O3 — CID 106619376

IUPAC2-[ethyl(pyrrolidin-2-ylmethyl)amino]-5-nitrobenzamide
SMILESCCN(CC1CCCN1)c1ccc([N+](=O)[O-])cc1C(N)=O
InChIInChI=1S/C14H20N4O3/c1-2-17(9-10-4-3-7-16-10)13-6-5-11(18(20)21)8-12(13)14(15)19/h5-6,8,10,16H,2-4,7,9H2,1H3,(H2,15,19)
InChIKeyKASVNKPUWOUJKD-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.27
Rot. Bonds6

About 2-[ethyl(pyrrolidin-2-ylmethyl)amino]-5-nitrobenzamide

2-[ethyl(pyrrolidin-2-ylmethyl)amino]-5-nitrobenzamide (PubChem CID 106619376) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is 2-[ethyl(pyrrolidin-2-ylmethyl)amino]-5-nitrobenzamide.

Molecular Properties

Compound Name2-[ethyl(pyrrolidin-2-ylmethyl)amino]-5-nitrobenzamide
PubChem CID106619376
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Name2-[ethyl(pyrrolidin-2-ylmethyl)amino]-5-nitrobenzamide
SMILESCCN(CC1CCCN1)c1ccc([N+](=O)[O-])cc1C(N)=O
InChIInChI=1S/C14H20N4O3/c1-2-17(9-10-4-3-7-16-10)13-6-5-11(18(20)21)8-12(13)14(15)19/h5-6,8,10,16H,2-4,7,9H2,1H3,(H2,15,19)
InChIKeyKASVNKPUWOUJKD-UHFFFAOYSA-N
XLogP1.27
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-4-nitro-N-propyl-N-(pyrrolidin-2-ylmethyl)aniline
CID 106619611
2-chloro-4-nitro-N-propyl-N-(pyrrolidin-2-ylmethyl)aniline
CID 106619709
4-[ethyl(pyrrolidin-2-ylmethyl)amino]-3-fluorobenzamide
CID 106619510
5-nitro-2-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzamide
CID 104973145
5-chloro-N-ethyl-2-nitro-N-(pyrrolidin-2-ylmethyl)aniline
CID 106619287
5-bromo-2-[cyclopropylmethyl(pyrrolidin-2-ylmethyl)amino]benzamide
CID 106620042
2-bromo-N-methyl-5-nitro-N-(piperidin-2-ylmethyl)benzamide
CID 106627285
N-(2-methoxyethyl)-2-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)aniline
CID 106620883
3-bromo-4-[ethyl(piperidin-2-ylmethyl)amino]benzamide
CID 106641907
4-bromo-2-[propyl(pyrrolidin-2-ylmethyl)amino]benzamide
CID 106619754
2-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]benzamide
CID 106621325
N-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)-2-(trifluoromethyl)aniline
CID 106618663

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(pyrrolidin-2-ylmethyl)amino]-5-nitrobenzamide?
The IUPAC name of 2-[ethyl(pyrrolidin-2-ylmethyl)amino]-5-nitrobenzamide (CID 106619376) is 2-[ethyl(pyrrolidin-2-ylmethyl)amino]-5-nitrobenzamide.
What is the SMILES notation for 2-[ethyl(pyrrolidin-2-ylmethyl)amino]-5-nitrobenzamide?
The canonical SMILES for 2-[ethyl(pyrrolidin-2-ylmethyl)amino]-5-nitrobenzamide is CCN(CC1CCCN1)c1ccc([N+](=O)[O-])cc1C(N)=O.
What is the InChIKey of 2-[ethyl(pyrrolidin-2-ylmethyl)amino]-5-nitrobenzamide?
The InChIKey is KASVNKPUWOUJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-2-17(9-10-4-3-7-16-10)13-6-5-11(18(20)21)8-12(13)14(15)19/h5-6,8,10,16H,2-4,7,9H2,1H3,(H2,15,19).
What are the key properties of 2-[ethyl(pyrrolidin-2-ylmethyl)amino]-5-nitrobenzamide?
2-[ethyl(pyrrolidin-2-ylmethyl)amino]-5-nitrobenzamide has a molecular weight of 292.34 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(pyrrolidin-2-ylmethyl)amino]-5-nitrobenzamide is sourced from PubChem (CID 106619376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).