N-(3-chloro-2-pyrrolidin-1-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide

C19H18ClN3O3 — CID 3962327

IUPACN-(3-chloro-2-pyrrolidin-1-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide
SMILESO=C(C=Cc1cccc([N+](=O)[O-])c1)Nc1cccc(Cl)c1N1CCCC1
InChIInChI=1S/C19H18ClN3O3/c20-16-7-4-8-17(19(16)22-11-1-2-12-22)21-18(24)10-9-14-5-3-6-15(13-14)23(25)26/h3-10,13H,1-2,11-12H2,(H,21,24)
InChIKeyXZVXOZKAWYNBPI-UHFFFAOYSA-N
MW371.82 g/mol
LogP4.50
Rot. Bonds5

About N-(3-chloro-2-pyrrolidin-1-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide

N-(3-chloro-2-pyrrolidin-1-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 3962327) has the molecular formula C19H18ClN3O3 and a molecular weight of 371.82 g/mol. Its IUPAC name is N-(3-chloro-2-pyrrolidin-1-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(3-chloro-2-pyrrolidin-1-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide
PubChem CID3962327
Molecular FormulaC19H18ClN3O3
Molecular Weight371.82 g/mol
Exact Mass371.10
IUPAC NameN-(3-chloro-2-pyrrolidin-1-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide
SMILESO=C(C=Cc1cccc([N+](=O)[O-])c1)Nc1cccc(Cl)c1N1CCCC1
InChIInChI=1S/C19H18ClN3O3/c20-16-7-4-8-17(19(16)22-11-1-2-12-22)21-18(24)10-9-14-5-3-6-15(13-14)23(25)26/h3-10,13H,1-2,11-12H2,(H,21,24)
InChIKeyXZVXOZKAWYNBPI-UHFFFAOYSA-N
XLogP4.50
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

(E)-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17092296
(E)-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 55835014
N-(2-chloro-4-nitrophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 5065196
3-(4-chlorophenyl)-N-(3-chloro-2-piperidin-1-ylphenyl)prop-2-enamide
CID 4028317
(E)-3-(3-nitrophenyl)-N-(2-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 52662791
4-chloro-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 23292109
N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 5213193
N-[2-chloro-5-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 72685438
2-chloro-N-(3-chloro-2-piperidin-1-ylphenyl)-5-nitrobenzamide
CID 3596700
2-chloro-N-(3-chloro-2-pyrrolidin-1-ylphenyl)-4-nitrobenzamide
CID 5034506
(E)-N-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 27898811
3-(3-nitrophenyl)-N-(5-piperidin-1-yl-2-pyridinyl)prop-2-enamide
CID 76869597

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-pyrrolidin-1-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of N-(3-chloro-2-pyrrolidin-1-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide (CID 3962327) is N-(3-chloro-2-pyrrolidin-1-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-(3-chloro-2-pyrrolidin-1-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-(3-chloro-2-pyrrolidin-1-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide is O=C(C=Cc1cccc([N+](=O)[O-])c1)Nc1cccc(Cl)c1N1CCCC1.
What is the InChIKey of N-(3-chloro-2-pyrrolidin-1-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is XZVXOZKAWYNBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O3/c20-16-7-4-8-17(19(16)22-11-1-2-12-22)21-18(24)10-9-14-5-3-6-15(13-14)23(25)26/h3-10,13H,1-2,11-12H2,(H,21,24).
What are the key properties of N-(3-chloro-2-pyrrolidin-1-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide?
N-(3-chloro-2-pyrrolidin-1-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 371.82 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-pyrrolidin-1-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 3962327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).