N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-methyl-4-(3-methylphenyl)piperazine-1-carboxamide

C25H35N5O — CID 58866514

IUPACN-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-methyl-4-(3-methylphenyl)piperazine-1-carboxamide
SMILESCc1cccc(N2CCN(C(=O)Nc3ccc(N4CCC(N(C)C)C4)cc3)CC2C)c1
InChIInChI=1S/C25H35N5O/c1-19-6-5-7-23(16-19)30-15-14-29(17-20(30)2)25(31)26-21-8-10-22(11-9-21)28-13-12-24(18-28)27(3)4/h5-11,16,20,24H,12-15,17-18H2,1-4H3,(H,26,31)
InChIKeyRCWAVJHVFKDCDW-UHFFFAOYSA-N
MW421.59 g/mol
LogP3.88
Rot. Bonds4

About N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-methyl-4-(3-methylphenyl)piperazine-1-carboxamide

N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-methyl-4-(3-methylphenyl)piperazine-1-carboxamide (PubChem CID 58866514) has the molecular formula C25H35N5O and a molecular weight of 421.59 g/mol. Its IUPAC name is N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-methyl-4-(3-methylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-methyl-4-(3-methylphenyl)piperazine-1-carboxamide
PubChem CID58866514
Molecular FormulaC25H35N5O
Molecular Weight421.59 g/mol
Exact Mass421.28
IUPAC NameN-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-methyl-4-(3-methylphenyl)piperazine-1-carboxamide
SMILESCc1cccc(N2CCN(C(=O)Nc3ccc(N4CCC(N(C)C)C4)cc3)CC2C)c1
InChIInChI=1S/C25H35N5O/c1-19-6-5-7-23(16-19)30-15-14-29(17-20(30)2)25(31)26-21-8-10-22(11-9-21)28-13-12-24(18-28)27(3)4/h5-11,16,20,24H,12-15,17-18H2,1-4H3,(H,26,31)
InChIKeyRCWAVJHVFKDCDW-UHFFFAOYSA-N
XLogP3.88
TPSA42.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-fluorophenyl)-3-methyl-4-(3-methylphenyl)piperazine-1-carboxamide
CID 4521952
3-methyl-4-(3-methylphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
CID 3322632
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-(4-methylphenyl)piperidine-1-carboxamide
CID 58866822
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 58867740
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 58866968
[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone
CID 92882193
N-(5-chloro-2-methylphenyl)-3-methyl-4-(3-methylphenyl)piperazine-1-carboxamide
CID 3330309
4-(4-chlorophenyl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 58867035
3-methyl-4-(4-methylphenyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 4993779
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carboxamide
CID 58866847
4-benzamido-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]benzamide
CID 58867650
2-chloro-N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]acetamide
CID 67147914

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-methyl-4-(3-methylphenyl)piperazine-1-carboxamide?
The IUPAC name of N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-methyl-4-(3-methylphenyl)piperazine-1-carboxamide (CID 58866514) is N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-methyl-4-(3-methylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-methyl-4-(3-methylphenyl)piperazine-1-carboxamide?
The canonical SMILES for N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-methyl-4-(3-methylphenyl)piperazine-1-carboxamide is Cc1cccc(N2CCN(C(=O)Nc3ccc(N4CCC(N(C)C)C4)cc3)CC2C)c1.
What is the InChIKey of N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-methyl-4-(3-methylphenyl)piperazine-1-carboxamide?
The InChIKey is RCWAVJHVFKDCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O/c1-19-6-5-7-23(16-19)30-15-14-29(17-20(30)2)25(31)26-21-8-10-22(11-9-21)28-13-12-24(18-28)27(3)4/h5-11,16,20,24H,12-15,17-18H2,1-4H3,(H,26,31).
What are the key properties of N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-methyl-4-(3-methylphenyl)piperazine-1-carboxamide?
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-methyl-4-(3-methylphenyl)piperazine-1-carboxamide has a molecular weight of 421.59 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-methyl-4-(3-methylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 58866514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).