3-[[4-[[2-(4-methylpiperidin-1-yl)acetyl]amino]benzoyl]amino]propanoic acid

C18H25N3O4 — CID 39182729

IUPAC3-[[4-[[2-(4-methylpiperidin-1-yl)acetyl]amino]benzoyl]amino]propanoic acid
SMILESCC1CCN(CC(=O)Nc2ccc(C(=O)NCCC(=O)O)cc2)CC1
InChIInChI=1S/C18H25N3O4/c1-13-7-10-21(11-8-13)12-16(22)20-15-4-2-14(3-5-15)18(25)19-9-6-17(23)24/h2-5,13H,6-12H2,1H3,(H,19,25)(H,20,22)(H,23,24)
InChIKeyQSWNFCNMVVOCFT-UHFFFAOYSA-N
MW347.42 g/mol
LogP1.56
Rot. Bonds7

About 3-[[4-[[2-(4-methylpiperidin-1-yl)acetyl]amino]benzoyl]amino]propanoic acid

3-[[4-[[2-(4-methylpiperidin-1-yl)acetyl]amino]benzoyl]amino]propanoic acid (PubChem CID 39182729) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is 3-[[4-[[2-(4-methylpiperidin-1-yl)acetyl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[2-(4-methylpiperidin-1-yl)acetyl]amino]benzoyl]amino]propanoic acid
PubChem CID39182729
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name3-[[4-[[2-(4-methylpiperidin-1-yl)acetyl]amino]benzoyl]amino]propanoic acid
SMILESCC1CCN(CC(=O)Nc2ccc(C(=O)NCCC(=O)O)cc2)CC1
InChIInChI=1S/C18H25N3O4/c1-13-7-10-21(11-8-13)12-16(22)20-15-4-2-14(3-5-15)18(25)19-9-6-17(23)24/h2-5,13H,6-12H2,1H3,(H,19,25)(H,20,22)(H,23,24)
InChIKeyQSWNFCNMVVOCFT-UHFFFAOYSA-N
XLogP1.56
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-acetamidophenyl)-2-(4-methylpiperidin-1-yl)acetamide
CID 2697828
4-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-N-(1-phenylethyl)benzamide
CID 54816800
2-(4-methylpiperidin-1-yl)-N-[4-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 54816946
3-[[4-(3-cyclopropylpropanoylamino)benzoyl]amino]propanoic acid
CID 119223043
2-(4-methylpiperidin-1-yl)-N-[4-(piperidine-1-carbonyl)phenyl]acetamide;oxalic acid
CID 24746961
3-[[4-[[2-(2-oxoazepan-1-yl)acetyl]amino]benzoyl]amino]propanoic acid
CID 119222971
N-(4-ethoxyphenyl)-2-(4-methylpiperidin-1-yl)acetamide
CID 8544001
N-[3-[4-[(4-methylpiperidin-1-yl)methyl]anilino]-3-oxopropyl]naphthalene-2-carboxamide
CID 55734289
2-[4-(carboxymethyl)-10-ethyl-7-[2-[4-(hexylcarbamoyl)anilino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 171639410
N-[4-(azepan-1-yl)phenyl]-2-(4-methylpiperidin-1-yl)acetamide
CID 1460513
2-(4-methylpiperidin-1-yl)-N-(4-piperidin-1-ylphenyl)acetamide
CID 8543875
N-[4-[2-(4-methylpiperidin-1-yl)ethylcarbamoyl]phenyl]oxolane-2-carboxamide
CID 3238521

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[2-(4-methylpiperidin-1-yl)acetyl]amino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[2-(4-methylpiperidin-1-yl)acetyl]amino]benzoyl]amino]propanoic acid (CID 39182729) is 3-[[4-[[2-(4-methylpiperidin-1-yl)acetyl]amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[2-(4-methylpiperidin-1-yl)acetyl]amino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[2-(4-methylpiperidin-1-yl)acetyl]amino]benzoyl]amino]propanoic acid is CC1CCN(CC(=O)Nc2ccc(C(=O)NCCC(=O)O)cc2)CC1.
What is the InChIKey of 3-[[4-[[2-(4-methylpiperidin-1-yl)acetyl]amino]benzoyl]amino]propanoic acid?
The InChIKey is QSWNFCNMVVOCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-13-7-10-21(11-8-13)12-16(22)20-15-4-2-14(3-5-15)18(25)19-9-6-17(23)24/h2-5,13H,6-12H2,1H3,(H,19,25)(H,20,22)(H,23,24).
What are the key properties of 3-[[4-[[2-(4-methylpiperidin-1-yl)acetyl]amino]benzoyl]amino]propanoic acid?
3-[[4-[[2-(4-methylpiperidin-1-yl)acetyl]amino]benzoyl]amino]propanoic acid has a molecular weight of 347.42 g/mol, XLogP of 1.56, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[2-(4-methylpiperidin-1-yl)acetyl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 39182729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).