methyl 3-[[2-[(4S)-4-propylazepan-1-yl]acetyl]amino]benzoate

C19H28N2O3 — CID 52796867

IUPACmethyl 3-[[2-[(4S)-4-propylazepan-1-yl]acetyl]amino]benzoate
SMILESCCC[C@H]1CCCN(CC(=O)Nc2cccc(C(=O)OC)c2)CC1
InChIInChI=1S/C19H28N2O3/c1-3-6-15-7-5-11-21(12-10-15)14-18(22)20-17-9-4-8-16(13-17)19(23)24-2/h4,8-9,13,15H,3,5-7,10-12,14H2,1-2H3,(H,20,22)/t15-/m0/s1
InChIKeyNJKMVADTQCJYTL-HNNXBMFYSA-N
MW332.44 g/mol
LogP3.31
Rot. Bonds6

About methyl 3-[[2-[(4S)-4-propylazepan-1-yl]acetyl]amino]benzoate

methyl 3-[[2-[(4S)-4-propylazepan-1-yl]acetyl]amino]benzoate (PubChem CID 52796867) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is methyl 3-[[2-[(4S)-4-propylazepan-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[(4S)-4-propylazepan-1-yl]acetyl]amino]benzoate
PubChem CID52796867
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Namemethyl 3-[[2-[(4S)-4-propylazepan-1-yl]acetyl]amino]benzoate
SMILESCCC[C@H]1CCCN(CC(=O)Nc2cccc(C(=O)OC)c2)CC1
InChIInChI=1S/C19H28N2O3/c1-3-6-15-7-5-11-21(12-10-15)14-18(22)20-17-9-4-8-16(13-17)19(23)24-2/h4,8-9,13,15H,3,5-7,10-12,14H2,1-2H3,(H,20,22)/t15-/m0/s1
InChIKeyNJKMVADTQCJYTL-HNNXBMFYSA-N
XLogP3.31
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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methyl 3-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]benzoate
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methyl 3-[[1-(2-anilino-2-oxoethyl)piperidin-4-yl]carbamoyl]benzoate
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CID 43584123
2-[3-(hydroxymethyl)piperidin-1-yl]-N-(3-methoxyphenyl)acetamide
CID 60642548
methyl 3-[[2-(3-carbamoyl-3-hydroxypiperidin-1-yl)acetyl]amino]benzoate
CID 138041983
methyl 3-[[2-[3-(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]acetyl]amino]benzoate
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2-[3-(aminomethyl)piperidin-1-yl]-N-(3-methoxyphenyl)acetamide;hydrochloride
CID 119915580
N-(cyclopropylmethyl)-1-[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]piperidine-3-carboxamide
CID 60512579
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CID 115648071

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(4S)-4-propylazepan-1-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-[(4S)-4-propylazepan-1-yl]acetyl]amino]benzoate (CID 52796867) is methyl 3-[[2-[(4S)-4-propylazepan-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-[(4S)-4-propylazepan-1-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-[(4S)-4-propylazepan-1-yl]acetyl]amino]benzoate is CCC[C@H]1CCCN(CC(=O)Nc2cccc(C(=O)OC)c2)CC1.
What is the InChIKey of methyl 3-[[2-[(4S)-4-propylazepan-1-yl]acetyl]amino]benzoate?
The InChIKey is NJKMVADTQCJYTL-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-3-6-15-7-5-11-21(12-10-15)14-18(22)20-17-9-4-8-16(13-17)19(23)24-2/h4,8-9,13,15H,3,5-7,10-12,14H2,1-2H3,(H,20,22)/t15-/m0/s1.
What are the key properties of methyl 3-[[2-[(4S)-4-propylazepan-1-yl]acetyl]amino]benzoate?
methyl 3-[[2-[(4S)-4-propylazepan-1-yl]acetyl]amino]benzoate has a molecular weight of 332.44 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(4S)-4-propylazepan-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 52796867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).