1-(4-chloro-2-nitrophenyl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-N-methylpiperidine-4-carboxamide

C25H32ClN5O3 — CID 58867085

IUPAC1-(4-chloro-2-nitrophenyl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-N-methylpiperidine-4-carboxamide
SMILESCN(C(=O)C1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1)c1ccc(N2CCC(N(C)C)C2)cc1
InChIInChI=1S/C25H32ClN5O3/c1-27(2)22-12-15-30(17-22)21-7-5-20(6-8-21)28(3)25(32)18-10-13-29(14-11-18)23-9-4-19(26)16-24(23)31(33)34/h4-9,16,18,22H,10-15,17H2,1-3H3
InChIKeyPRCHIUUPRHXMBV-UHFFFAOYSA-N
MW486.02 g/mol
LogP4.27
Rot. Bonds6

About 1-(4-chloro-2-nitrophenyl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-N-methylpiperidine-4-carboxamide

1-(4-chloro-2-nitrophenyl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-N-methylpiperidine-4-carboxamide (PubChem CID 58867085) has the molecular formula C25H32ClN5O3 and a molecular weight of 486.02 g/mol. Its IUPAC name is 1-(4-chloro-2-nitrophenyl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-N-methylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-chloro-2-nitrophenyl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-N-methylpiperidine-4-carboxamide
PubChem CID58867085
Molecular FormulaC25H32ClN5O3
Molecular Weight486.02 g/mol
Exact Mass485.22
IUPAC Name1-(4-chloro-2-nitrophenyl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-N-methylpiperidine-4-carboxamide
SMILESCN(C(=O)C1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1)c1ccc(N2CCC(N(C)C)C2)cc1
InChIInChI=1S/C25H32ClN5O3/c1-27(2)22-12-15-30(17-22)21-7-5-20(6-8-21)28(3)25(32)18-10-13-29(14-11-18)23-9-4-19(26)16-24(23)31(33)34/h4-9,16,18,22H,10-15,17H2,1-3H3
InChIKeyPRCHIUUPRHXMBV-UHFFFAOYSA-N
XLogP4.27
TPSA73.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.02
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-(4-chloro-2-nitrophenyl)piperidine-4-carboxylic acid
CID 19624576
1-(4-chloro-2-nitrophenyl)-4-methylpiperidin-3-ol
CID 103896080
N-(4-carbamoylphenyl)-N-methyl-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 47064625
(3R)-1-(3-iodo-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine
CID 166150000
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
1-(4-chloro-2-nitrophenyl)piperidine
CID 160686778
N,N-dimethyl-1-(4-methyl-2-nitrophenyl)piperidin-4-amine
CID 134485466
1-(5-chloro-2-nitrophenyl)piperidine-4-carboxamide
CID 3890485
1-[4-[4-(dimethylamino)piperidin-1-yl]-3-nitrophenyl]ethanol
CID 43586220
1-(4-chloro-2-nitrophenyl)-N,N-dimethylpyrrolidine-2-carboxamide
CID 134032255
4-(4-chloro-2-nitrophenyl)thiomorpholine
CID 2798454
1,4-bis(4-chloro-2-nitrophenyl)-1,4-diazepane
CID 3094079

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-nitrophenyl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-N-methylpiperidine-4-carboxamide?
The IUPAC name of 1-(4-chloro-2-nitrophenyl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-N-methylpiperidine-4-carboxamide (CID 58867085) is 1-(4-chloro-2-nitrophenyl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-N-methylpiperidine-4-carboxamide.
What is the SMILES notation for 1-(4-chloro-2-nitrophenyl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-N-methylpiperidine-4-carboxamide?
The canonical SMILES for 1-(4-chloro-2-nitrophenyl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-N-methylpiperidine-4-carboxamide is CN(C(=O)C1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1)c1ccc(N2CCC(N(C)C)C2)cc1.
What is the InChIKey of 1-(4-chloro-2-nitrophenyl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-N-methylpiperidine-4-carboxamide?
The InChIKey is PRCHIUUPRHXMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN5O3/c1-27(2)22-12-15-30(17-22)21-7-5-20(6-8-21)28(3)25(32)18-10-13-29(14-11-18)23-9-4-19(26)16-24(23)31(33)34/h4-9,16,18,22H,10-15,17H2,1-3H3.
What are the key properties of 1-(4-chloro-2-nitrophenyl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-N-methylpiperidine-4-carboxamide?
1-(4-chloro-2-nitrophenyl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-N-methylpiperidine-4-carboxamide has a molecular weight of 486.02 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-nitrophenyl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 58867085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).