2-(3-aminopropylamino)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-ylbenzamide

C24H28N4O2 — CID 155555691

IUPAC2-(3-aminopropylamino)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-ylbenzamide
SMILESCOc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccncc3)cc2NCCCN)c1
InChIInChI=1S/C24H28N4O2/c1-17(19-5-3-6-21(15-19)30-2)28-24(29)22-8-7-20(18-9-13-26-14-10-18)16-23(22)27-12-4-11-25/h3,5-10,13-17,27H,4,11-12,25H2,1-2H3,(H,28,29)/t17-/m1/s1
InChIKeyZRTWUBWXIGHVET-QGZVFWFLSA-N
MW404.51 g/mol
LogP4.01
Rot. Bonds9

About 2-(3-aminopropylamino)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-ylbenzamide

2-(3-aminopropylamino)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-ylbenzamide (PubChem CID 155555691) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is 2-(3-aminopropylamino)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-ylbenzamide.

Molecular Properties

Compound Name2-(3-aminopropylamino)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-ylbenzamide
PubChem CID155555691
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Name2-(3-aminopropylamino)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-ylbenzamide
SMILESCOc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccncc3)cc2NCCCN)c1
InChIInChI=1S/C24H28N4O2/c1-17(19-5-3-6-21(15-19)30-2)28-24(29)22-8-7-20(18-9-13-26-14-10-18)16-23(22)27-12-4-11-25/h3,5-10,13-17,27H,4,11-12,25H2,1-2H3,(H,28,29)/t17-/m1/s1
InChIKeyZRTWUBWXIGHVET-QGZVFWFLSA-N
XLogP4.01
TPSA89.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

BI-9564
CID 117072549
N-Methyl-N-((2-(1-(2-(methylamino)ethyl)piperidin-4-yl)pyridin-4-yl)methyl)-3-phenoxybenzamide
CID 122707126
2-Methoxy-4-[4-methyl-5-(4-piperazin-1-ylphenyl)pyridin-3-yl]benzamide
CID 139582022
Ave-0118
CID 9811357
N-{2-(4-Methoxy-phenyl)-1-[(pyridin-3-ylmethyl)-carbamoyl]-vinyl}-benzamide
CID 5442665
4-fluoro-3-[2-(4-fluorophenyl)ethoxy]-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}benzamide
CID 23396290
4-fluoro-3-[2-(4-methoxyphenyl)ethoxy]-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}benzamide
CID 23396291
4-fluoro-3-[2-(4-methylphenyl)ethoxy]-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}benzamide
CID 23396292
6-(3-methoxyphenyl)-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridine-3-carboxamide
CID 59743926
N-[(3-methoxyphenyl)methyl]-5H-[1]benzopyrano[3,4-c]pyridine-8-carboxamide
CID 121363591
ROCK inhibitor-2
CID 51003130
4-(3-fluoro-4-pyridinyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide
CID 68513301

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopropylamino)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-ylbenzamide?
The IUPAC name of 2-(3-aminopropylamino)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-ylbenzamide (CID 155555691) is 2-(3-aminopropylamino)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-ylbenzamide.
What is the SMILES notation for 2-(3-aminopropylamino)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-ylbenzamide?
The canonical SMILES for 2-(3-aminopropylamino)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-ylbenzamide is COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccncc3)cc2NCCCN)c1.
What is the InChIKey of 2-(3-aminopropylamino)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-ylbenzamide?
The InChIKey is ZRTWUBWXIGHVET-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-17(19-5-3-6-21(15-19)30-2)28-24(29)22-8-7-20(18-9-13-26-14-10-18)16-23(22)27-12-4-11-25/h3,5-10,13-17,27H,4,11-12,25H2,1-2H3,(H,28,29)/t17-/m1/s1.
What are the key properties of 2-(3-aminopropylamino)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-ylbenzamide?
2-(3-aminopropylamino)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-ylbenzamide has a molecular weight of 404.51 g/mol, XLogP of 4.01, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropylamino)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-ylbenzamide is sourced from PubChem (CID 155555691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).