N,N-dimethyl-2-[[5-[(4S)-4-phenylazepane-1-carbonyl]-2-pyridinyl]amino]acetamide

C22H28N4O2 — CID 95206898

IUPACN,N-dimethyl-2-[[5-[(4S)-4-phenylazepane-1-carbonyl]-2-pyridinyl]amino]acetamide
SMILESCN(C)C(=O)CNc1ccc(C(=O)N2CCC[C@H](c3ccccc3)CC2)cn1
InChIInChI=1S/C22H28N4O2/c1-25(2)21(27)16-24-20-11-10-19(15-23-20)22(28)26-13-6-9-18(12-14-26)17-7-4-3-5-8-17/h3-5,7-8,10-11,15,18H,6,9,12-14,16H2,1-2H3,(H,23,24)/t18-/m0/s1
InChIKeyMGPVPZOAVAQOTH-SFHVURJKSA-N
MW380.49 g/mol
LogP2.99
Rot. Bonds5

About N,N-dimethyl-2-[[5-[(4S)-4-phenylazepane-1-carbonyl]-2-pyridinyl]amino]acetamide

N,N-dimethyl-2-[[5-[(4S)-4-phenylazepane-1-carbonyl]-2-pyridinyl]amino]acetamide (PubChem CID 95206898) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is N,N-dimethyl-2-[[5-[(4S)-4-phenylazepane-1-carbonyl]-2-pyridinyl]amino]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[5-[(4S)-4-phenylazepane-1-carbonyl]-2-pyridinyl]amino]acetamide
PubChem CID95206898
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC NameN,N-dimethyl-2-[[5-[(4S)-4-phenylazepane-1-carbonyl]-2-pyridinyl]amino]acetamide
SMILESCN(C)C(=O)CNc1ccc(C(=O)N2CCC[C@H](c3ccccc3)CC2)cn1
InChIInChI=1S/C22H28N4O2/c1-25(2)21(27)16-24-20-11-10-19(15-23-20)22(28)26-13-6-9-18(12-14-26)17-7-4-3-5-8-17/h3-5,7-8,10-11,15,18H,6,9,12-14,16H2,1-2H3,(H,23,24)/t18-/m0/s1
InChIKeyMGPVPZOAVAQOTH-SFHVURJKSA-N
XLogP2.99
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[6-[2-(methylamino)ethylamino]-3-pyridinyl]-[(4S)-4-phenylazepan-1-yl]methanone
CID 95215160
[6-(2-methoxyethylamino)-3-pyridinyl]-[(4R)-4-phenylazepan-1-yl]methanone
CID 28954101
N,N-dimethyl-2-[[5-[4-(2-phenylethyl)piperidine-1-carbonyl]-2-pyridinyl]amino]acetamide
CID 56749811
[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-[methyl-(1-methylpiperidin-4-yl)amino]-3-pyridinyl]-[(4R)-4-phenylazepan-1-yl]methanone
CID 28732391
[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-(4-aminopiperidin-1-yl)-3-pyridinyl]-(4-phenylazepan-1-yl)methanone
CID 56753630
[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]-[(4R)-4-phenylazepan-1-yl]methanone
CID 95218046
[6-(3-methoxyphenyl)-3-pyridinyl]-(4-phenylazepan-1-yl)methanone
CID 56864623

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[5-[(4S)-4-phenylazepane-1-carbonyl]-2-pyridinyl]amino]acetamide?
The IUPAC name of N,N-dimethyl-2-[[5-[(4S)-4-phenylazepane-1-carbonyl]-2-pyridinyl]amino]acetamide (CID 95206898) is N,N-dimethyl-2-[[5-[(4S)-4-phenylazepane-1-carbonyl]-2-pyridinyl]amino]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[[5-[(4S)-4-phenylazepane-1-carbonyl]-2-pyridinyl]amino]acetamide?
The canonical SMILES for N,N-dimethyl-2-[[5-[(4S)-4-phenylazepane-1-carbonyl]-2-pyridinyl]amino]acetamide is CN(C)C(=O)CNc1ccc(C(=O)N2CCC[C@H](c3ccccc3)CC2)cn1.
What is the InChIKey of N,N-dimethyl-2-[[5-[(4S)-4-phenylazepane-1-carbonyl]-2-pyridinyl]amino]acetamide?
The InChIKey is MGPVPZOAVAQOTH-SFHVURJKSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-25(2)21(27)16-24-20-11-10-19(15-23-20)22(28)26-13-6-9-18(12-14-26)17-7-4-3-5-8-17/h3-5,7-8,10-11,15,18H,6,9,12-14,16H2,1-2H3,(H,23,24)/t18-/m0/s1.
What are the key properties of N,N-dimethyl-2-[[5-[(4S)-4-phenylazepane-1-carbonyl]-2-pyridinyl]amino]acetamide?
N,N-dimethyl-2-[[5-[(4S)-4-phenylazepane-1-carbonyl]-2-pyridinyl]amino]acetamide has a molecular weight of 380.49 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[5-[(4S)-4-phenylazepane-1-carbonyl]-2-pyridinyl]amino]acetamide is sourced from PubChem (CID 95206898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).