4-[[1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]amino]-3-nitrobenzonitrile

C21H22N4O3 — CID 133441734

IUPAC4-[[1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]amino]-3-nitrobenzonitrile
SMILESCOc1cccc(C2C(Nc3ccc(C#N)cc3[N+](=O)[O-])CCN2C2CC2)c1
InChIInChI=1S/C21H22N4O3/c1-28-17-4-2-3-15(12-17)21-19(9-10-24(21)16-6-7-16)23-18-8-5-14(13-22)11-20(18)25(26)27/h2-5,8,11-12,16,19,21,23H,6-7,9-10H2,1H3
InChIKeyLPNKIMUQKSDPAZ-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.86
Rot. Bonds6

About 4-[[1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]amino]-3-nitrobenzonitrile

4-[[1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]amino]-3-nitrobenzonitrile (PubChem CID 133441734) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 4-[[1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]amino]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[[1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]amino]-3-nitrobenzonitrile
PubChem CID133441734
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name4-[[1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]amino]-3-nitrobenzonitrile
SMILESCOc1cccc(C2C(Nc3ccc(C#N)cc3[N+](=O)[O-])CCN2C2CC2)c1
InChIInChI=1S/C21H22N4O3/c1-28-17-4-2-3-15(12-17)21-19(9-10-24(21)16-6-7-16)23-18-8-5-14(13-22)11-20(18)25(26)27/h2-5,8,11-12,16,19,21,23H,6-7,9-10H2,1H3
InChIKeyLPNKIMUQKSDPAZ-UHFFFAOYSA-N
XLogP3.86
TPSA91.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.86
H-Bond Donors ≤ 51
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

4-[[1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]amino]-N-methyl-3-nitrobenzamide
CID 133441704
4-[[(3R,4S)-1-methyl-4-phenylpyrrolidin-3-yl]amino]-3-nitrobenzonitrile
CID 98857312
4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-nitrobenzonitrile
CID 43395294
4-[(2-methylcyclohexyl)amino]-3-nitrobenzonitrile
CID 16960023
4-(cyclopropylamino)-3-nitrobenzonitrile
CID 5215354
4-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-3-nitrobenzonitrile
CID 43598978
4-[(1-methylpyrrolidin-3-yl)amino]-3-nitrobenzonitrile
CID 47370951
4-(4-methoxyanilino)-3-nitrobenzonitrile
CID 2988965
6-[[1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]amino]-N-phenylpyridazine-3-carboxamide
CID 133441721
methyl 4-(4-cyano-2-nitroanilino)cyclohexane-1-carboxylate
CID 135153854
5-chloro-6-[[1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]amino]pyridine-3-carboxamide
CID 133441669
N-(4-methoxy-2-nitrophenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43081409

Frequently Asked Questions

What is the IUPAC name of 4-[[1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]amino]-3-nitrobenzonitrile?
The IUPAC name of 4-[[1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]amino]-3-nitrobenzonitrile (CID 133441734) is 4-[[1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]amino]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[[1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]amino]-3-nitrobenzonitrile?
The canonical SMILES for 4-[[1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]amino]-3-nitrobenzonitrile is COc1cccc(C2C(Nc3ccc(C#N)cc3[N+](=O)[O-])CCN2C2CC2)c1.
What is the InChIKey of 4-[[1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]amino]-3-nitrobenzonitrile?
The InChIKey is LPNKIMUQKSDPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-28-17-4-2-3-15(12-17)21-19(9-10-24(21)16-6-7-16)23-18-8-5-14(13-22)11-20(18)25(26)27/h2-5,8,11-12,16,19,21,23H,6-7,9-10H2,1H3.
What are the key properties of 4-[[1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]amino]-3-nitrobenzonitrile?
4-[[1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]amino]-3-nitrobenzonitrile has a molecular weight of 378.43 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]amino]-3-nitrobenzonitrile is sourced from PubChem (CID 133441734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).