4,4-dimethyl-N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]azepane-1-carboxamide

C17H34N4O — CID 95934326

IUPAC4,4-dimethyl-N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]azepane-1-carboxamide
SMILESC[C@@H](CN1CCN(C)CC1)NC(=O)N1CCCC(C)(C)CC1
InChIInChI=1S/C17H34N4O/c1-15(14-20-12-10-19(4)11-13-20)18-16(22)21-8-5-6-17(2,3)7-9-21/h15H,5-14H2,1-4H3,(H,18,22)/t15-/m0/s1
InChIKeyGEAKTQRGFNQNIU-HNNXBMFYSA-N
MW310.49 g/mol
LogP1.84
Rot. Bonds3

About 4,4-dimethyl-N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]azepane-1-carboxamide

4,4-dimethyl-N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]azepane-1-carboxamide (PubChem CID 95934326) has the molecular formula C17H34N4O and a molecular weight of 310.49 g/mol. Its IUPAC name is 4,4-dimethyl-N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]azepane-1-carboxamide.

Molecular Properties

Compound Name4,4-dimethyl-N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]azepane-1-carboxamide
PubChem CID95934326
Molecular FormulaC17H34N4O
Molecular Weight310.49 g/mol
Exact Mass310.27
IUPAC Name4,4-dimethyl-N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]azepane-1-carboxamide
SMILESC[C@@H](CN1CCN(C)CC1)NC(=O)N1CCCC(C)(C)CC1
InChIInChI=1S/C17H34N4O/c1-15(14-20-12-10-19(4)11-13-20)18-16(22)21-8-5-6-17(2,3)7-9-21/h15H,5-14H2,1-4H3,(H,18,22)/t15-/m0/s1
InChIKeyGEAKTQRGFNQNIU-HNNXBMFYSA-N
XLogP1.84
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.49
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4,4-dimethyl-N-propan-2-ylazepane-1-carboxamide
CID 115660921
N-[1-(azepan-1-yl)propan-2-yl]-4-hydroxy-4-methylazepane-1-carboxamide
CID 122144357
4-[(4,4-dimethylazepane-1-carbonyl)amino]pentanoic acid
CID 65282846
N-(1-pyrrolidin-1-ylpropan-2-yl)pyrrolidine-1-carboxamide
CID 115590525
N-(1-piperidin-1-ylpropan-2-yl)azepane-1-carboxamide
CID 115583840
N-(1-piperidin-1-ylpropan-2-yl)piperidine-1-carboxamide
CID 115579823
3-methyl-1-(1-pyrrolidin-1-ylpropan-2-ylcarbamoyl)piperidine-3-carboxylic acid
CID 63136898
4-methyl-N-(1-piperidin-1-ylpropan-2-yl)piperidine-1-carboxamide
CID 115583839
N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-yl]-4,4-dimethylazepane-1-carboxamide
CID 71868178
2-[(4,4-dimethylazepane-1-carbonyl)amino]hexanoic acid
CID 65282412
3-methyl-N-[1-(3-methylpiperidin-1-yl)propan-2-yl]piperidine-1-carboxamide
CID 60577941
2-[(4,4-dimethylazepane-1-carbonyl)amino]-5-methoxypentanoic acid
CID 81086424

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]azepane-1-carboxamide?
The IUPAC name of 4,4-dimethyl-N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]azepane-1-carboxamide (CID 95934326) is 4,4-dimethyl-N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]azepane-1-carboxamide.
What is the SMILES notation for 4,4-dimethyl-N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]azepane-1-carboxamide?
The canonical SMILES for 4,4-dimethyl-N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]azepane-1-carboxamide is C[C@@H](CN1CCN(C)CC1)NC(=O)N1CCCC(C)(C)CC1.
What is the InChIKey of 4,4-dimethyl-N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]azepane-1-carboxamide?
The InChIKey is GEAKTQRGFNQNIU-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H34N4O/c1-15(14-20-12-10-19(4)11-13-20)18-16(22)21-8-5-6-17(2,3)7-9-21/h15H,5-14H2,1-4H3,(H,18,22)/t15-/m0/s1.
What are the key properties of 4,4-dimethyl-N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]azepane-1-carboxamide?
4,4-dimethyl-N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]azepane-1-carboxamide has a molecular weight of 310.49 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]azepane-1-carboxamide is sourced from PubChem (CID 95934326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).