N-[[4-[4-[2-(4-methoxyphenyl)ethylcarbamoyl]-1-methylpyrrolidin-3-yl]phenyl]methyl]pyridine-3-carboxamide

C28H32N4O3 — CID 110089023

IUPACN-[[4-[4-[2-(4-methoxyphenyl)ethylcarbamoyl]-1-methylpyrrolidin-3-yl]phenyl]methyl]pyridine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)C2CN(C)CC2c2ccc(CNC(=O)c3cccnc3)cc2)cc1
InChIInChI=1S/C28H32N4O3/c1-32-18-25(26(19-32)28(34)30-15-13-20-7-11-24(35-2)12-8-20)22-9-5-21(6-10-22)16-31-27(33)23-4-3-14-29-17-23/h3-12,14,17,25-26H,13,15-16,18-19H2,1-2H3,(H,30,34)(H,31,33)
InChIKeyHFHGXWKELXJKHI-UHFFFAOYSA-N
MW472.59 g/mol
LogP3.02
Rot. Bonds9

About N-[[4-[4-[2-(4-methoxyphenyl)ethylcarbamoyl]-1-methylpyrrolidin-3-yl]phenyl]methyl]pyridine-3-carboxamide

N-[[4-[4-[2-(4-methoxyphenyl)ethylcarbamoyl]-1-methylpyrrolidin-3-yl]phenyl]methyl]pyridine-3-carboxamide (PubChem CID 110089023) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is N-[[4-[4-[2-(4-methoxyphenyl)ethylcarbamoyl]-1-methylpyrrolidin-3-yl]phenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[4-[4-[2-(4-methoxyphenyl)ethylcarbamoyl]-1-methylpyrrolidin-3-yl]phenyl]methyl]pyridine-3-carboxamide
PubChem CID110089023
Molecular FormulaC28H32N4O3
Molecular Weight472.59 g/mol
Exact Mass472.25
IUPAC NameN-[[4-[4-[2-(4-methoxyphenyl)ethylcarbamoyl]-1-methylpyrrolidin-3-yl]phenyl]methyl]pyridine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)C2CN(C)CC2c2ccc(CNC(=O)c3cccnc3)cc2)cc1
InChIInChI=1S/C28H32N4O3/c1-32-18-25(26(19-32)28(34)30-15-13-20-7-11-24(35-2)12-8-20)22-9-5-21(6-10-22)16-31-27(33)23-4-3-14-29-17-23/h3-12,14,17,25-26H,13,15-16,18-19H2,1-2H3,(H,30,34)(H,31,33)
InChIKeyHFHGXWKELXJKHI-UHFFFAOYSA-N
XLogP3.02
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-[(3R,4S)-4-[2-(4-methoxyphenyl)ethylcarbamoyl]-1-methylpyrrolidin-3-yl]phenyl]methyl]pyridine-3-carboxamide
CID 129459378
(3R,4S)-4-[4-(benzamidomethyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1-methylpyrrolidine-3-carboxamide
CID 124990587
(3S,4S)-4-[4-[(cyclopropanecarbonylamino)methyl]phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1-methylpyrrolidine-3-carboxamide
CID 125022795
N-[[4-[3-(4-methoxyphenyl)propanoylamino]phenyl]methyl]pyridine-3-carboxamide
CID 108925746
N-[2-[(4-methoxyphenyl)methylamino]ethyl]pyridine-3-carboxamide
CID 4238549
4-[3-[(cyclopentylamino)methyl]phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1-methylpyrrolidine-3-carboxamide
CID 110089005
(3R,4S)-N-[2-(4-methoxyphenyl)ethyl]-1-methyl-4-[3-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide
CID 129456832
trans-(1R,2R)-N-[2-(4-methoxyphenyl)ethyl]-2-phenylcyclopropane-1-carboxamide
CID 896868
N-[2-(4-methoxyphenyl)ethyl]-3-(pyridin-3-ylamino)benzamide
CID 117087950
N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide;hydrochloride
CID 110755852
N-[[4-(2-aminoethyl)phenyl]methyl]pyridine-3-carboxamide
CID 62502833
1-(4-methoxyphenyl)sulfonyl-4-phenyl-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 42680456

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-[2-(4-methoxyphenyl)ethylcarbamoyl]-1-methylpyrrolidin-3-yl]phenyl]methyl]pyridine-3-carboxamide?
The IUPAC name of N-[[4-[4-[2-(4-methoxyphenyl)ethylcarbamoyl]-1-methylpyrrolidin-3-yl]phenyl]methyl]pyridine-3-carboxamide (CID 110089023) is N-[[4-[4-[2-(4-methoxyphenyl)ethylcarbamoyl]-1-methylpyrrolidin-3-yl]phenyl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[[4-[4-[2-(4-methoxyphenyl)ethylcarbamoyl]-1-methylpyrrolidin-3-yl]phenyl]methyl]pyridine-3-carboxamide?
The canonical SMILES for N-[[4-[4-[2-(4-methoxyphenyl)ethylcarbamoyl]-1-methylpyrrolidin-3-yl]phenyl]methyl]pyridine-3-carboxamide is COc1ccc(CCNC(=O)C2CN(C)CC2c2ccc(CNC(=O)c3cccnc3)cc2)cc1.
What is the InChIKey of N-[[4-[4-[2-(4-methoxyphenyl)ethylcarbamoyl]-1-methylpyrrolidin-3-yl]phenyl]methyl]pyridine-3-carboxamide?
The InChIKey is HFHGXWKELXJKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3/c1-32-18-25(26(19-32)28(34)30-15-13-20-7-11-24(35-2)12-8-20)22-9-5-21(6-10-22)16-31-27(33)23-4-3-14-29-17-23/h3-12,14,17,25-26H,13,15-16,18-19H2,1-2H3,(H,30,34)(H,31,33).
What are the key properties of N-[[4-[4-[2-(4-methoxyphenyl)ethylcarbamoyl]-1-methylpyrrolidin-3-yl]phenyl]methyl]pyridine-3-carboxamide?
N-[[4-[4-[2-(4-methoxyphenyl)ethylcarbamoyl]-1-methylpyrrolidin-3-yl]phenyl]methyl]pyridine-3-carboxamide has a molecular weight of 472.59 g/mol, XLogP of 3.02, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-[2-(4-methoxyphenyl)ethylcarbamoyl]-1-methylpyrrolidin-3-yl]phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 110089023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).