N-[[4-(diethylaminomethyl)phenyl]methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

C23H30N4O3 — CID 27332271

IUPACN-[[4-(diethylaminomethyl)phenyl]methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESCCN(CC)Cc1ccc(CNC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H30N4O3/c1-3-25(4-2)17-19-9-7-18(8-10-19)16-24-23(28)20-11-12-21(22(15-20)27(29)30)26-13-5-6-14-26/h7-12,15H,3-6,13-14,16-17H2,1-2H3,(H,24,28)
InChIKeyAHIJOOCAGJAIKG-UHFFFAOYSA-N
MW410.52 g/mol
LogP3.97
Rot. Bonds9

About N-[[4-(diethylaminomethyl)phenyl]methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

N-[[4-(diethylaminomethyl)phenyl]methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 27332271) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is N-[[4-(diethylaminomethyl)phenyl]methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[[4-(diethylaminomethyl)phenyl]methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
PubChem CID27332271
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC NameN-[[4-(diethylaminomethyl)phenyl]methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESCCN(CC)Cc1ccc(CNC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H30N4O3/c1-3-25(4-2)17-19-9-7-18(8-10-19)16-24-23(28)20-11-12-21(22(15-20)27(29)30)26-13-5-6-14-26/h7-12,15H,3-6,13-14,16-17H2,1-2H3,(H,24,28)
InChIKeyAHIJOOCAGJAIKG-UHFFFAOYSA-N
XLogP3.97
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 53.97
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-[[3-(dimethylcarbamoyl)phenyl]methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 46401358
4-(4-acetylpiperazin-1-yl)-N-[(4-methylphenyl)methyl]-3-nitrobenzamide
CID 25337561
4-ethoxy-3-nitro-N-[(4-pyrrolidin-1-ylphenyl)methyl]benzamide
CID 35614054
N-[(4-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 17493869
N-(2-amino-2-methylpropyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 119627218
N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 47048499
3-nitro-N-(2-phenylethyl)-4-pyrrolidin-1-ylbenzamide
CID 8893935
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 55381550
4-(azepan-1-yl)-3-nitro-N-pentan-3-ylbenzamide
CID 7922673
N-[3-(diethylamino)propyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 110839509
N-[(2-methoxyphenyl)methyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 4593862
N-[(2R,4S)-4-hydroxy-2-methylpentyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 95775169

Frequently Asked Questions

What is the IUPAC name of N-[[4-(diethylaminomethyl)phenyl]methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[[4-(diethylaminomethyl)phenyl]methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 27332271) is N-[[4-(diethylaminomethyl)phenyl]methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[[4-(diethylaminomethyl)phenyl]methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[[4-(diethylaminomethyl)phenyl]methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is CCN(CC)Cc1ccc(CNC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[[4-(diethylaminomethyl)phenyl]methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The InChIKey is AHIJOOCAGJAIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-3-25(4-2)17-19-9-7-18(8-10-19)16-24-23(28)20-11-12-21(22(15-20)27(29)30)26-13-5-6-14-26/h7-12,15H,3-6,13-14,16-17H2,1-2H3,(H,24,28).
What are the key properties of N-[[4-(diethylaminomethyl)phenyl]methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
N-[[4-(diethylaminomethyl)phenyl]methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 410.52 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(diethylaminomethyl)phenyl]methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 27332271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).