2-[4-[[[3-(butanoylamino)-2-pyridinyl]amino]methyl]phenyl]-N-(1,2-dihydroxyethyl)benzamide

C25H28N4O4 — CID 10026678

IUPAC2-[4-[[[3-(butanoylamino)-2-pyridinyl]amino]methyl]phenyl]-N-(1,2-dihydroxyethyl)benzamide
SMILESCCCC(=O)Nc1cccnc1NCc1ccc(-c2ccccc2C(=O)NC(O)CO)cc1
InChIInChI=1S/C25H28N4O4/c1-2-6-22(31)28-21-9-5-14-26-24(21)27-15-17-10-12-18(13-11-17)19-7-3-4-8-20(19)25(33)29-23(32)16-30/h3-5,7-14,23,30,32H,2,6,15-16H2,1H3,(H,26,27)(H,28,31)(H,29,33)
InChIKeyWYTWEZJXCHOWDY-UHFFFAOYSA-N
MW448.52 g/mol
LogP3.14
Rot. Bonds10

About 2-[4-[[[3-(butanoylamino)-2-pyridinyl]amino]methyl]phenyl]-N-(1,2-dihydroxyethyl)benzamide

2-[4-[[[3-(butanoylamino)-2-pyridinyl]amino]methyl]phenyl]-N-(1,2-dihydroxyethyl)benzamide (PubChem CID 10026678) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is 2-[4-[[[3-(butanoylamino)-2-pyridinyl]amino]methyl]phenyl]-N-(1,2-dihydroxyethyl)benzamide.

Molecular Properties

Compound Name2-[4-[[[3-(butanoylamino)-2-pyridinyl]amino]methyl]phenyl]-N-(1,2-dihydroxyethyl)benzamide
PubChem CID10026678
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name2-[4-[[[3-(butanoylamino)-2-pyridinyl]amino]methyl]phenyl]-N-(1,2-dihydroxyethyl)benzamide
SMILESCCCC(=O)Nc1cccnc1NCc1ccc(-c2ccccc2C(=O)NC(O)CO)cc1
InChIInChI=1S/C25H28N4O4/c1-2-6-22(31)28-21-9-5-14-26-24(21)27-15-17-10-12-18(13-11-17)19-7-3-4-8-20(19)25(33)29-23(32)16-30/h3-5,7-14,23,30,32H,2,6,15-16H2,1H3,(H,26,27)(H,28,31)(H,29,33)
InChIKeyWYTWEZJXCHOWDY-UHFFFAOYSA-N
XLogP3.14
TPSA123.58 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[4-[[[3-(butanoylamino)-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 10024116
methyl 2-[4-[[[3-[(2-methylsulfonylacetyl)amino]-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 10456579
N-naphthalen-1-yl-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
CID 22249311
methyl 2-[4-[[(3-bromo-2-pyridinyl)amino]methyl]phenyl]benzenecarboperoxoate
CID 58657346
2-[(4-ethylphenyl)methylamino]pyridine-3-carboxylic acid
CID 106900004
methyl 2-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]benzoate;hydrochloride
CID 141081595
N-[2-[3,5-bis[2-(butanoylamino)phenyl]phenyl]phenyl]butanamide
CID 102081724
2-(benzylamino)-N-(2-bromophenyl)pyridine-3-carboxamide
CID 23632780
2-phenyl-N-[(1R)-1-pyridin-2-ylpropyl]benzamide
CID 95191323
methyl 2-[4-[(pyridin-2-ylamino)methyl]phenyl]benzenecarboperoxoate
CID 58657334
N-[5-(pyridin-4-ylmethylamino)-2-pyridinyl]butanamide
CID 113027859
2-[(2-butanoylbenzoyl)amino]pyridine-3-carboxamide
CID 134870273

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[3-(butanoylamino)-2-pyridinyl]amino]methyl]phenyl]-N-(1,2-dihydroxyethyl)benzamide?
The IUPAC name of 2-[4-[[[3-(butanoylamino)-2-pyridinyl]amino]methyl]phenyl]-N-(1,2-dihydroxyethyl)benzamide (CID 10026678) is 2-[4-[[[3-(butanoylamino)-2-pyridinyl]amino]methyl]phenyl]-N-(1,2-dihydroxyethyl)benzamide.
What is the SMILES notation for 2-[4-[[[3-(butanoylamino)-2-pyridinyl]amino]methyl]phenyl]-N-(1,2-dihydroxyethyl)benzamide?
The canonical SMILES for 2-[4-[[[3-(butanoylamino)-2-pyridinyl]amino]methyl]phenyl]-N-(1,2-dihydroxyethyl)benzamide is CCCC(=O)Nc1cccnc1NCc1ccc(-c2ccccc2C(=O)NC(O)CO)cc1.
What is the InChIKey of 2-[4-[[[3-(butanoylamino)-2-pyridinyl]amino]methyl]phenyl]-N-(1,2-dihydroxyethyl)benzamide?
The InChIKey is WYTWEZJXCHOWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-2-6-22(31)28-21-9-5-14-26-24(21)27-15-17-10-12-18(13-11-17)19-7-3-4-8-20(19)25(33)29-23(32)16-30/h3-5,7-14,23,30,32H,2,6,15-16H2,1H3,(H,26,27)(H,28,31)(H,29,33).
What are the key properties of 2-[4-[[[3-(butanoylamino)-2-pyridinyl]amino]methyl]phenyl]-N-(1,2-dihydroxyethyl)benzamide?
2-[4-[[[3-(butanoylamino)-2-pyridinyl]amino]methyl]phenyl]-N-(1,2-dihydroxyethyl)benzamide has a molecular weight of 448.52 g/mol, XLogP of 3.14, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[3-(butanoylamino)-2-pyridinyl]amino]methyl]phenyl]-N-(1,2-dihydroxyethyl)benzamide is sourced from PubChem (CID 10026678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).