[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-(4-phenylazepan-1-yl)methanone

C23H32N4O — CID 45229742

IUPAC[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-(4-phenylazepan-1-yl)methanone
SMILESCN(C)CCN(C)c1ccc(C(=O)N2CCCC(c3ccccc3)CC2)cn1
InChIInChI=1S/C23H32N4O/c1-25(2)16-17-26(3)22-12-11-21(18-24-22)23(28)27-14-7-10-20(13-15-27)19-8-5-4-6-9-19/h4-6,8-9,11-12,18,20H,7,10,13-17H2,1-3H3
InChIKeySKJJTWISPRBFMT-UHFFFAOYSA-N
MW380.54 g/mol
LogP3.49
Rot. Bonds6

About [6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-(4-phenylazepan-1-yl)methanone

[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-(4-phenylazepan-1-yl)methanone (PubChem CID 45229742) has the molecular formula C23H32N4O and a molecular weight of 380.54 g/mol. Its IUPAC name is [6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-(4-phenylazepan-1-yl)methanone.

Molecular Properties

Compound Name[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-(4-phenylazepan-1-yl)methanone
PubChem CID45229742
Molecular FormulaC23H32N4O
Molecular Weight380.54 g/mol
Exact Mass380.26
IUPAC Name[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-(4-phenylazepan-1-yl)methanone
SMILESCN(C)CCN(C)c1ccc(C(=O)N2CCCC(c3ccccc3)CC2)cn1
InChIInChI=1S/C23H32N4O/c1-25(2)16-17-26(3)22-12-11-21(18-24-22)23(28)27-14-7-10-20(13-15-27)19-8-5-4-6-9-19/h4-6,8-9,11-12,18,20H,7,10,13-17H2,1-3H3
InChIKeySKJJTWISPRBFMT-UHFFFAOYSA-N
XLogP3.49
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[6-[methyl-(1-methylpiperidin-4-yl)amino]-3-pyridinyl]-[(4R)-4-phenylazepan-1-yl]methanone
CID 28732391
[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-[4-(2-phenylethyl)piperidin-1-yl]methanone
CID 56746243
N,N-dimethyl-2-[[5-[(4S)-4-phenylazepane-1-carbonyl]-2-pyridinyl]amino]acetamide
CID 95206898
[6-[2-(methylamino)ethylamino]-3-pyridinyl]-[(4S)-4-phenylazepan-1-yl]methanone
CID 95215160
[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]-[4-(2-phenylethyl)piperidin-1-yl]methanone
CID 56754313
[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]-(4-phenylazepan-1-yl)methanone
CID 45173718
[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-[(4R)-4-phenylazepan-1-yl]methanone
CID 95205942
[6-[4-(hydroxymethyl)phenyl]-3-pyridinyl]-(4-phenylazepan-1-yl)methanone
CID 56862935
[6-(2-methoxyethylamino)-3-pyridinyl]-[(4R)-4-phenylazepan-1-yl]methanone
CID 28954101
[6-[(4-hydroxycyclohexyl)amino]-3-pyridinyl]-(4-phenylazepan-1-yl)methanone
CID 45224913
[6-(4-aminopiperidin-1-yl)-3-pyridinyl]-(4-phenylazepan-1-yl)methanone
CID 56753630
[6-(dimethylamino)-3-pyridinyl]-[4-(3-hydroxyphenyl)piperidin-1-yl]methanone
CID 74238538

Frequently Asked Questions

What is the IUPAC name of [6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-(4-phenylazepan-1-yl)methanone?
The IUPAC name of [6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-(4-phenylazepan-1-yl)methanone (CID 45229742) is [6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-(4-phenylazepan-1-yl)methanone.
What is the SMILES notation for [6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-(4-phenylazepan-1-yl)methanone?
The canonical SMILES for [6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-(4-phenylazepan-1-yl)methanone is CN(C)CCN(C)c1ccc(C(=O)N2CCCC(c3ccccc3)CC2)cn1.
What is the InChIKey of [6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-(4-phenylazepan-1-yl)methanone?
The InChIKey is SKJJTWISPRBFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O/c1-25(2)16-17-26(3)22-12-11-21(18-24-22)23(28)27-14-7-10-20(13-15-27)19-8-5-4-6-9-19/h4-6,8-9,11-12,18,20H,7,10,13-17H2,1-3H3.
What are the key properties of [6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-(4-phenylazepan-1-yl)methanone?
[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-(4-phenylazepan-1-yl)methanone has a molecular weight of 380.54 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-(4-phenylazepan-1-yl)methanone is sourced from PubChem (CID 45229742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).