6-butoxy-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]pyridine-3-carboxamide

C22H30N4O2 — CID 21105532

IUPAC6-butoxy-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]pyridine-3-carboxamide
SMILESCCCCOc1ccc(C(=O)Nc2ccc(N3CCC(N(C)C)C3)cc2)cn1
InChIInChI=1S/C22H30N4O2/c1-4-5-14-28-21-11-6-17(15-23-21)22(27)24-18-7-9-19(10-8-18)26-13-12-20(16-26)25(2)3/h6-11,15,20H,4-5,12-14,16H2,1-3H3,(H,24,27)
InChIKeyJRIJWCWMHQBWPR-UHFFFAOYSA-N
MW382.51 g/mol
LogP3.65
Rot. Bonds8

About 6-butoxy-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]pyridine-3-carboxamide

6-butoxy-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]pyridine-3-carboxamide (PubChem CID 21105532) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 6-butoxy-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-butoxy-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]pyridine-3-carboxamide
PubChem CID21105532
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name6-butoxy-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]pyridine-3-carboxamide
SMILESCCCCOc1ccc(C(=O)Nc2ccc(N3CCC(N(C)C)C3)cc2)cn1
InChIInChI=1S/C22H30N4O2/c1-4-5-14-28-21-11-6-17(15-23-21)22(27)24-18-7-9-19(10-8-18)26-13-12-20(16-26)25(2)3/h6-11,15,20H,4-5,12-14,16H2,1-3H3,(H,24,27)
InChIKeyJRIJWCWMHQBWPR-UHFFFAOYSA-N
XLogP3.65
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-methylpyrrolidin-1-yl)phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 56556000
4-benzamido-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]benzamide
CID 58867650
4-(cyclohexylmethoxy)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]benzamide
CID 58867737
4-(cyclopropanecarbonylamino)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]benzamide
CID 58867523
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-6-oxo-1H-pyridine-3-carboxamide
CID 21105613
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-[(2-methylcyclopropanecarbonyl)amino]benzamide
CID 58866547
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-[(6-methyl-4,5-dihydropyridazin-3-yl)oxy]benzamide
CID 90751752
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-(3-fluoro-4-pyridinyl)benzamide
CID 58866428
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-5-(2-phenylethynyl)pyridine-3-carboxamide
CID 58866923
2-chloro-N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]acetamide
CID 67147914
N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-but-3-enoxybenzamide
CID 58867337
tert-butyl N-[1-[5-[(4-butoxybenzoyl)amino]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 58867696

Frequently Asked Questions

What is the IUPAC name of 6-butoxy-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]pyridine-3-carboxamide?
The IUPAC name of 6-butoxy-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]pyridine-3-carboxamide (CID 21105532) is 6-butoxy-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-butoxy-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]pyridine-3-carboxamide?
The canonical SMILES for 6-butoxy-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]pyridine-3-carboxamide is CCCCOc1ccc(C(=O)Nc2ccc(N3CCC(N(C)C)C3)cc2)cn1.
What is the InChIKey of 6-butoxy-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]pyridine-3-carboxamide?
The InChIKey is JRIJWCWMHQBWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-4-5-14-28-21-11-6-17(15-23-21)22(27)24-18-7-9-19(10-8-18)26-13-12-20(16-26)25(2)3/h6-11,15,20H,4-5,12-14,16H2,1-3H3,(H,24,27).
What are the key properties of 6-butoxy-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]pyridine-3-carboxamide?
6-butoxy-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]pyridine-3-carboxamide has a molecular weight of 382.51 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxy-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 21105532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).