N-[(4-pentoxyphenyl)methoxy]-2-(pyridin-4-ylmethylamino)benzamide

C25H29N3O3 — CID 58989953

IUPACN-[(4-pentoxyphenyl)methoxy]-2-(pyridin-4-ylmethylamino)benzamide
SMILESCCCCCOc1ccc(CONC(=O)c2ccccc2NCc2ccncc2)cc1
InChIInChI=1S/C25H29N3O3/c1-2-3-6-17-30-22-11-9-21(10-12-22)19-31-28-25(29)23-7-4-5-8-24(23)27-18-20-13-15-26-16-14-20/h4-5,7-16,27H,2-3,6,17-19H2,1H3,(H,28,29)
InChIKeySZSHGCJPSSJZFQ-UHFFFAOYSA-N
MW419.53 g/mol
LogP5.12
Rot. Bonds12

About N-[(4-pentoxyphenyl)methoxy]-2-(pyridin-4-ylmethylamino)benzamide

N-[(4-pentoxyphenyl)methoxy]-2-(pyridin-4-ylmethylamino)benzamide (PubChem CID 58989953) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is N-[(4-pentoxyphenyl)methoxy]-2-(pyridin-4-ylmethylamino)benzamide.

Molecular Properties

Compound NameN-[(4-pentoxyphenyl)methoxy]-2-(pyridin-4-ylmethylamino)benzamide
PubChem CID58989953
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC NameN-[(4-pentoxyphenyl)methoxy]-2-(pyridin-4-ylmethylamino)benzamide
SMILESCCCCCOc1ccc(CONC(=O)c2ccccc2NCc2ccncc2)cc1
InChIInChI=1S/C25H29N3O3/c1-2-3-6-17-30-22-11-9-21(10-12-22)19-31-28-25(29)23-7-4-5-8-24(23)27-18-20-13-15-26-16-14-20/h4-5,7-16,27H,2-3,6,17-19H2,1H3,(H,28,29)
InChIKeySZSHGCJPSSJZFQ-UHFFFAOYSA-N
XLogP5.12
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.53
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-hexoxy-2-(pyridin-4-ylmethylamino)benzamide
CID 91261880
N-[(4-methylphenyl)methoxy]-2-(pyridin-4-ylmethylamino)benzamide
CID 11244953
N-[[4-(1,1-difluoroethyl)phenyl]methoxy]-2-(pyridin-4-ylmethylamino)benzamide
CID 143056719
N-(3-phenylmethoxypropoxy)-2-(pyridin-4-ylmethylamino)benzamide
CID 87281885
N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methoxy]-2-(pyridin-4-ylmethylamino)benzamide
CID 58989819
N-[(3-butyl-2,5-dihydro-1,2-oxazol-5-yl)methoxy]-2-(pyridin-4-ylmethylamino)benzamide
CID 91581577
N-phenylmethoxy-2-(pyridin-3-ylmethylamino)benzamide
CID 87281732
1-[2-[(4-decoxyphenyl)methylamino]phenyl]-2-hydroxy-2-phenylethanone
CID 70560936
N-pent-2-en-3-yloxy-2-(pyridin-4-ylmethylamino)benzamide
CID 91322862
N-[[4-(1-morpholin-4-ylethenyl)phenyl]methoxy]-2-(pyridin-4-ylmethylamino)benzamide
CID 88918465
1-(4-pentoxyphenyl)-N-(pyridin-4-ylmethyl)methanamine
CID 28670478
2-(pyridin-4-ylmethylamino)-N-[[2-(trifluoromethylsulfanyl)phenyl]methoxy]benzamide
CID 58989986

Frequently Asked Questions

What is the IUPAC name of N-[(4-pentoxyphenyl)methoxy]-2-(pyridin-4-ylmethylamino)benzamide?
The IUPAC name of N-[(4-pentoxyphenyl)methoxy]-2-(pyridin-4-ylmethylamino)benzamide (CID 58989953) is N-[(4-pentoxyphenyl)methoxy]-2-(pyridin-4-ylmethylamino)benzamide.
What is the SMILES notation for N-[(4-pentoxyphenyl)methoxy]-2-(pyridin-4-ylmethylamino)benzamide?
The canonical SMILES for N-[(4-pentoxyphenyl)methoxy]-2-(pyridin-4-ylmethylamino)benzamide is CCCCCOc1ccc(CONC(=O)c2ccccc2NCc2ccncc2)cc1.
What is the InChIKey of N-[(4-pentoxyphenyl)methoxy]-2-(pyridin-4-ylmethylamino)benzamide?
The InChIKey is SZSHGCJPSSJZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-2-3-6-17-30-22-11-9-21(10-12-22)19-31-28-25(29)23-7-4-5-8-24(23)27-18-20-13-15-26-16-14-20/h4-5,7-16,27H,2-3,6,17-19H2,1H3,(H,28,29).
What are the key properties of N-[(4-pentoxyphenyl)methoxy]-2-(pyridin-4-ylmethylamino)benzamide?
N-[(4-pentoxyphenyl)methoxy]-2-(pyridin-4-ylmethylamino)benzamide has a molecular weight of 419.53 g/mol, XLogP of 5.12, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-pentoxyphenyl)methoxy]-2-(pyridin-4-ylmethylamino)benzamide is sourced from PubChem (CID 58989953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).