N-[3-[[(4-methoxy-3-methylphenyl)methylamino]methyl]-5-(pyrrolidine-1-carbonyl)phenyl]pyridine-2-carboxamide

C27H30N4O3 — CID 25292086

IUPACN-[3-[[(4-methoxy-3-methylphenyl)methylamino]methyl]-5-(pyrrolidine-1-carbonyl)phenyl]pyridine-2-carboxamide
SMILESCOc1ccc(CNCc2cc(NC(=O)c3ccccn3)cc(C(=O)N3CCCC3)c2)cc1C
InChIInChI=1S/C27H30N4O3/c1-19-13-20(8-9-25(19)34-2)17-28-18-21-14-22(27(33)31-11-5-6-12-31)16-23(15-21)30-26(32)24-7-3-4-10-29-24/h3-4,7-10,13-16,28H,5-6,11-12,17-18H2,1-2H3,(H,30,32)
InChIKeyCXQQVZWHERGGJN-UHFFFAOYSA-N
MW458.56 g/mol
LogP4.18
Rot. Bonds8

About N-[3-[[(4-methoxy-3-methylphenyl)methylamino]methyl]-5-(pyrrolidine-1-carbonyl)phenyl]pyridine-2-carboxamide

N-[3-[[(4-methoxy-3-methylphenyl)methylamino]methyl]-5-(pyrrolidine-1-carbonyl)phenyl]pyridine-2-carboxamide (PubChem CID 25292086) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is N-[3-[[(4-methoxy-3-methylphenyl)methylamino]methyl]-5-(pyrrolidine-1-carbonyl)phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[(4-methoxy-3-methylphenyl)methylamino]methyl]-5-(pyrrolidine-1-carbonyl)phenyl]pyridine-2-carboxamide
PubChem CID25292086
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC NameN-[3-[[(4-methoxy-3-methylphenyl)methylamino]methyl]-5-(pyrrolidine-1-carbonyl)phenyl]pyridine-2-carboxamide
SMILESCOc1ccc(CNCc2cc(NC(=O)c3ccccn3)cc(C(=O)N3CCCC3)c2)cc1C
InChIInChI=1S/C27H30N4O3/c1-19-13-20(8-9-25(19)34-2)17-28-18-21-14-22(27(33)31-11-5-6-12-31)16-23(15-21)30-26(32)24-7-3-4-10-29-24/h3-4,7-10,13-16,28H,5-6,11-12,17-18H2,1-2H3,(H,30,32)
InChIKeyCXQQVZWHERGGJN-UHFFFAOYSA-N
XLogP4.18
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-3-methyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 155705964
N-[3-(dimethylcarbamoyl)-5-[[(4-ethylphenyl)methylamino]methyl]phenyl]pyridine-2-carboxamide
CID 42440808
[4-[(3,4-dimethoxyphenyl)methylamino]-2-pyridinyl]-piperidin-1-ylmethanone
CID 109204409
4-methoxy-N-[3-(piperidine-1-carbonyl)phenyl]pyridine-2-carboxamide
CID 99249750
N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)pyridine-2-carboxamide
CID 4811508
N-[3-[[1-(4-methoxyphenyl)propan-2-ylamino]methyl]-5-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 45237602
(3-ethyl-4-methoxyphenyl)-[4-(pyridine-2-carbonyl)piperazin-1-yl]methanone
CID 110814057
N-phenyl-4-(piperidine-1-carbonyl)pyridine-2-carboxamide
CID 109081096
N-[(4-methoxy-3-methylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 71934378
N-(2-methylphenyl)-4-(pyrrolidine-1-carbonyl)pyridine-2-carboxamide
CID 109080395
2-[(4-methoxyphenyl)methylamino]-N-[3-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 54837855
N-[4-(ethylaminomethyl)phenyl]pyridine-2-carboxamide
CID 106910172

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(4-methoxy-3-methylphenyl)methylamino]methyl]-5-(pyrrolidine-1-carbonyl)phenyl]pyridine-2-carboxamide?
The IUPAC name of N-[3-[[(4-methoxy-3-methylphenyl)methylamino]methyl]-5-(pyrrolidine-1-carbonyl)phenyl]pyridine-2-carboxamide (CID 25292086) is N-[3-[[(4-methoxy-3-methylphenyl)methylamino]methyl]-5-(pyrrolidine-1-carbonyl)phenyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[3-[[(4-methoxy-3-methylphenyl)methylamino]methyl]-5-(pyrrolidine-1-carbonyl)phenyl]pyridine-2-carboxamide?
The canonical SMILES for N-[3-[[(4-methoxy-3-methylphenyl)methylamino]methyl]-5-(pyrrolidine-1-carbonyl)phenyl]pyridine-2-carboxamide is COc1ccc(CNCc2cc(NC(=O)c3ccccn3)cc(C(=O)N3CCCC3)c2)cc1C.
What is the InChIKey of N-[3-[[(4-methoxy-3-methylphenyl)methylamino]methyl]-5-(pyrrolidine-1-carbonyl)phenyl]pyridine-2-carboxamide?
The InChIKey is CXQQVZWHERGGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-19-13-20(8-9-25(19)34-2)17-28-18-21-14-22(27(33)31-11-5-6-12-31)16-23(15-21)30-26(32)24-7-3-4-10-29-24/h3-4,7-10,13-16,28H,5-6,11-12,17-18H2,1-2H3,(H,30,32).
What are the key properties of N-[3-[[(4-methoxy-3-methylphenyl)methylamino]methyl]-5-(pyrrolidine-1-carbonyl)phenyl]pyridine-2-carboxamide?
N-[3-[[(4-methoxy-3-methylphenyl)methylamino]methyl]-5-(pyrrolidine-1-carbonyl)phenyl]pyridine-2-carboxamide has a molecular weight of 458.56 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(4-methoxy-3-methylphenyl)methylamino]methyl]-5-(pyrrolidine-1-carbonyl)phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 25292086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).