[6-[2-(methylamino)ethylamino]-3-pyridinyl]-[(4S)-4-phenylazepan-1-yl]methanone

C21H28N4O — CID 95215160

IUPAC[6-[2-(methylamino)ethylamino]-3-pyridinyl]-[(4S)-4-phenylazepan-1-yl]methanone
SMILESCNCCNc1ccc(C(=O)N2CCC[C@H](c3ccccc3)CC2)cn1
InChIInChI=1S/C21H28N4O/c1-22-12-13-23-20-10-9-19(16-24-20)21(26)25-14-5-8-18(11-15-25)17-6-3-2-4-7-17/h2-4,6-7,9-10,16,18,22H,5,8,11-15H2,1H3,(H,23,24)/t18-/m0/s1
InChIKeyDIUDNAPJMAVGFE-SFHVURJKSA-N
MW352.48 g/mol
LogP3.12
Rot. Bonds6

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

[6-[2-(methylamino)ethylamino]-3-pyridinyl]-[(4S)-4-phenylazepan-1-yl]methanone (PubChem CID 95215160) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is [6-[2-(methylamino)ethylamino]-3-pyridinyl]-[(4S)-4-phenylazepan-1-yl]methanone.

Molecular Properties

Compound Name[6-[2-(methylamino)ethylamino]-3-pyridinyl]-[(4S)-4-phenylazepan-1-yl]methanone
PubChem CID95215160
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name[6-[2-(methylamino)ethylamino]-3-pyridinyl]-[(4S)-4-phenylazepan-1-yl]methanone
SMILESCNCCNc1ccc(C(=O)N2CCC[C@H](c3ccccc3)CC2)cn1
InChIInChI=1S/C21H28N4O/c1-22-12-13-23-20-10-9-19(16-24-20)21(26)25-14-5-8-18(11-15-25)17-6-3-2-4-7-17/h2-4,6-7,9-10,16,18,22H,5,8,11-15H2,1H3,(H,23,24)/t18-/m0/s1
InChIKeyDIUDNAPJMAVGFE-SFHVURJKSA-N
XLogP3.12
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[6-(2-methoxyethylamino)-3-pyridinyl]-[(4R)-4-phenylazepan-1-yl]methanone
CID 28954101
N,N-dimethyl-2-[[5-[(4S)-4-phenylazepane-1-carbonyl]-2-pyridinyl]amino]acetamide
CID 95206898
[6-[(4-hydroxycyclohexyl)amino]-3-pyridinyl]-(4-phenylazepan-1-yl)methanone
CID 45224913
[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-(4-phenylazepan-1-yl)methanone
CID 45229742
[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-(propylamino)-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 60722911
[6-[4-(hydroxymethyl)phenyl]-3-pyridinyl]-(4-phenylazepan-1-yl)methanone
CID 56862935
[6-(4-aminopiperidin-1-yl)-3-pyridinyl]-(4-phenylazepan-1-yl)methanone
CID 56753630
azepan-1-yl-[6-(propylamino)-3-pyridinyl]methanone
CID 62172577
[6-[methyl-(1-methylpiperidin-4-yl)amino]-3-pyridinyl]-[(4R)-4-phenylazepan-1-yl]methanone
CID 28732391
[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]-[(4R)-4-phenylazepan-1-yl]methanone
CID 95218046

Frequently Asked Questions

What is the IUPAC name of [6-[2-(methylamino)ethylamino]-3-pyridinyl]-[(4S)-4-phenylazepan-1-yl]methanone?
The IUPAC name of [6-[2-(methylamino)ethylamino]-3-pyridinyl]-[(4S)-4-phenylazepan-1-yl]methanone (CID 95215160) is [6-[2-(methylamino)ethylamino]-3-pyridinyl]-[(4S)-4-phenylazepan-1-yl]methanone.
What is the SMILES notation for [6-[2-(methylamino)ethylamino]-3-pyridinyl]-[(4S)-4-phenylazepan-1-yl]methanone?
The canonical SMILES for [6-[2-(methylamino)ethylamino]-3-pyridinyl]-[(4S)-4-phenylazepan-1-yl]methanone is CNCCNc1ccc(C(=O)N2CCC[C@H](c3ccccc3)CC2)cn1.
What is the InChIKey of [6-[2-(methylamino)ethylamino]-3-pyridinyl]-[(4S)-4-phenylazepan-1-yl]methanone?
The InChIKey is DIUDNAPJMAVGFE-SFHVURJKSA-N. The full InChI is InChI=1S/C21H28N4O/c1-22-12-13-23-20-10-9-19(16-24-20)21(26)25-14-5-8-18(11-15-25)17-6-3-2-4-7-17/h2-4,6-7,9-10,16,18,22H,5,8,11-15H2,1H3,(H,23,24)/t18-/m0/s1.
What are the key properties of [6-[2-(methylamino)ethylamino]-3-pyridinyl]-[(4S)-4-phenylazepan-1-yl]methanone?
[6-[2-(methylamino)ethylamino]-3-pyridinyl]-[(4S)-4-phenylazepan-1-yl]methanone has a molecular weight of 352.48 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-(methylamino)ethylamino]-3-pyridinyl]-[(4S)-4-phenylazepan-1-yl]methanone is sourced from PubChem (CID 95215160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).