N-[[6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]methyl]-4-phenoxybenzamide

C25H28N4O2 — CID 47050637

IUPACN-[[6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]methyl]-4-phenoxybenzamide
SMILESCN1CCCN(c2ccc(CNC(=O)c3ccc(Oc4ccccc4)cc3)cn2)CC1
InChIInChI=1S/C25H28N4O2/c1-28-14-5-15-29(17-16-28)24-13-8-20(18-26-24)19-27-25(30)21-9-11-23(12-10-21)31-22-6-3-2-4-7-22/h2-4,6-13,18H,5,14-17,19H2,1H3,(H,27,30)
InChIKeyXMNOAQPQRDGITF-UHFFFAOYSA-N
MW416.53 g/mol
LogP3.95
Rot. Bonds6

About N-[[6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]methyl]-4-phenoxybenzamide

N-[[6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]methyl]-4-phenoxybenzamide (PubChem CID 47050637) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is N-[[6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]methyl]-4-phenoxybenzamide.

Molecular Properties

Compound NameN-[[6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]methyl]-4-phenoxybenzamide
PubChem CID47050637
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC NameN-[[6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]methyl]-4-phenoxybenzamide
SMILESCN1CCCN(c2ccc(CNC(=O)c3ccc(Oc4ccccc4)cc3)cn2)CC1
InChIInChI=1S/C25H28N4O2/c1-28-14-5-15-29(17-16-28)24-13-8-20(18-26-24)19-27-25(30)21-9-11-23(12-10-21)31-22-6-3-2-4-7-22/h2-4,6-13,18H,5,14-17,19H2,1H3,(H,27,30)
InChIKeyXMNOAQPQRDGITF-UHFFFAOYSA-N
XLogP3.95
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]naphthalene-2-carboxamide
CID 31007703
2-benzoyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]benzamide
CID 31008067
4-ethyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide
CID 38528026
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4-ethylbenzamide
CID 71842562
4-prop-2-enoxy-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide
CID 37480846
3,5-dimethoxy-4-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]benzamide
CID 31007571
N-[[6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]methyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 47050699
N-[3-(4-methoxyphenyl)propyl]-6-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carboxamide
CID 29255180
2-(4-methoxyphenyl)-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]quinoline-4-carboxamide
CID 30659242
6-(1-phenylethoxy)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyridine-3-carboxamide
CID 47054518
ethyl N-[4-[(6-pyrrolidin-1-yl-3-pyridinyl)methylcarbamoyl]phenyl]carbamate
CID 37481999
4-(oxolan-2-ylmethoxy)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide
CID 55585097

Frequently Asked Questions

What is the IUPAC name of N-[[6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]methyl]-4-phenoxybenzamide?
The IUPAC name of N-[[6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]methyl]-4-phenoxybenzamide (CID 47050637) is N-[[6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]methyl]-4-phenoxybenzamide.
What is the SMILES notation for N-[[6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]methyl]-4-phenoxybenzamide?
The canonical SMILES for N-[[6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]methyl]-4-phenoxybenzamide is CN1CCCN(c2ccc(CNC(=O)c3ccc(Oc4ccccc4)cc3)cn2)CC1.
What is the InChIKey of N-[[6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]methyl]-4-phenoxybenzamide?
The InChIKey is XMNOAQPQRDGITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-28-14-5-15-29(17-16-28)24-13-8-20(18-26-24)19-27-25(30)21-9-11-23(12-10-21)31-22-6-3-2-4-7-22/h2-4,6-13,18H,5,14-17,19H2,1H3,(H,27,30).
What are the key properties of N-[[6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]methyl]-4-phenoxybenzamide?
N-[[6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]methyl]-4-phenoxybenzamide has a molecular weight of 416.53 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]methyl]-4-phenoxybenzamide is sourced from PubChem (CID 47050637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).