4-tert-butyl-N-[6-[4-(2-hydroxy-3-methoxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide

C25H36N4O3 — CID 42857854

IUPAC4-tert-butyl-N-[6-[4-(2-hydroxy-3-methoxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide
SMILESCOCC(O)CN1CCCN(c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cn2)CC1
InChIInChI=1S/C25H36N4O3/c1-25(2,3)20-8-6-19(7-9-20)24(31)27-21-10-11-23(26-16-21)29-13-5-12-28(14-15-29)17-22(30)18-32-4/h6-11,16,22,30H,5,12-15,17-18H2,1-4H3,(H,27,31)
InChIKeyWCEOPJRRVKUJSF-UHFFFAOYSA-N
MW440.59 g/mol
LogP3.15
Rot. Bonds7

About 4-tert-butyl-N-[6-[4-(2-hydroxy-3-methoxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide

4-tert-butyl-N-[6-[4-(2-hydroxy-3-methoxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide (PubChem CID 42857854) has the molecular formula C25H36N4O3 and a molecular weight of 440.59 g/mol. Its IUPAC name is 4-tert-butyl-N-[6-[4-(2-hydroxy-3-methoxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[6-[4-(2-hydroxy-3-methoxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide
PubChem CID42857854
Molecular FormulaC25H36N4O3
Molecular Weight440.59 g/mol
Exact Mass440.28
IUPAC Name4-tert-butyl-N-[6-[4-(2-hydroxy-3-methoxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide
SMILESCOCC(O)CN1CCCN(c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cn2)CC1
InChIInChI=1S/C25H36N4O3/c1-25(2,3)20-8-6-19(7-9-20)24(31)27-21-10-11-23(26-16-21)29-13-5-12-28(14-15-29)17-22(30)18-32-4/h6-11,16,22,30H,5,12-15,17-18H2,1-4H3,(H,27,31)
InChIKeyWCEOPJRRVKUJSF-UHFFFAOYSA-N
XLogP3.15
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-tert-butyl-N-[6-[4-(2-hydroxy-3-methoxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide with MolForge

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Related Compounds

4-tert-butyl-N-[6-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]benzamide
CID 46053761
4-tert-butyl-N-[6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzamide
CID 42850230
N-(4-tert-butylphenyl)-6-(4-ethylpiperazin-1-yl)pyridine-3-carboxamide
CID 109154737
N-[6-[4-(2-hydroxy-3-phenylmethoxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 46054141
N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-4-methoxybenzamide
CID 42857527
N-[6-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-4-tert-butylbenzamide
CID 42856918
N-[6-[4-(2-hydroxy-3-methylbutyl)-1,4-diazepan-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
CID 42857915
N-[6-[4-(2-hydroxy-3-prop-2-enoxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-(trifluoromethyl)benzamide
CID 42857933
methyl 4-[4-[5-[(4-tert-butylphenyl)carbamoyl]-2-pyridinyl]piperazine-1-carbonyl]cyclohexane-1-carboxylate
CID 59318026
N-[6-(azepan-1-yl)-3-pyridinyl]-4-methoxybenzamide
CID 113015890
N-[6-[4-(2-hydroxybutyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenylacetamide
CID 42857905
4-ethoxy-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide
CID 41303356

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[6-[4-(2-hydroxy-3-methoxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[6-[4-(2-hydroxy-3-methoxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide (CID 42857854) is 4-tert-butyl-N-[6-[4-(2-hydroxy-3-methoxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[6-[4-(2-hydroxy-3-methoxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[6-[4-(2-hydroxy-3-methoxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide is COCC(O)CN1CCCN(c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cn2)CC1.
What is the InChIKey of 4-tert-butyl-N-[6-[4-(2-hydroxy-3-methoxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide?
The InChIKey is WCEOPJRRVKUJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O3/c1-25(2,3)20-8-6-19(7-9-20)24(31)27-21-10-11-23(26-16-21)29-13-5-12-28(14-15-29)17-22(30)18-32-4/h6-11,16,22,30H,5,12-15,17-18H2,1-4H3,(H,27,31).
What are the key properties of 4-tert-butyl-N-[6-[4-(2-hydroxy-3-methoxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide?
4-tert-butyl-N-[6-[4-(2-hydroxy-3-methoxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide has a molecular weight of 440.59 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[6-[4-(2-hydroxy-3-methoxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 42857854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).