3-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]benzoic acid

C14H18N2O3 — CID 61160544

IUPAC3-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]benzoic acid
SMILESO=C(CNCC1CC1)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C14H18N2O3/c17-13(9-15-7-10-4-5-10)16-8-11-2-1-3-12(6-11)14(18)19/h1-3,6,10,15H,4-5,7-9H2,(H,16,17)(H,18,19)
InChIKeyPLMURLOTNJRUFI-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.00
Rot. Bonds7

About 3-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]benzoic acid

3-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]benzoic acid (PubChem CID 61160544) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]benzoic acid
PubChem CID61160544
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name3-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]benzoic acid
SMILESO=C(CNCC1CC1)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C14H18N2O3/c17-13(9-15-7-10-4-5-10)16-8-11-2-1-3-12(6-11)14(18)19/h1-3,6,10,15H,4-5,7-9H2,(H,16,17)(H,18,19)
InChIKeyPLMURLOTNJRUFI-UHFFFAOYSA-N
XLogP1.00
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 103810427
2-(cyclopropylmethylamino)-N-[(3-methylphenyl)methyl]acetamide
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2-(cyclopropylmethylamino)-N-[(3-methoxyphenyl)methyl]acetamide;hydrochloride
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N-[(3-acetamidophenyl)methyl]-2-(cyclopropylmethylamino)acetamide
CID 119706295
3-[[[2-(methylamino)acetyl]amino]methyl]benzoic acid
CID 61162466
N-benzyl-2-(cyclobutylmethylamino)acetamide
CID 43298629
3-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydrochloride
CID 119751896
2-(cyclopropylmethylamino)-N-[(3-sulfamoylphenyl)methyl]acetamide
CID 60859149
2-(cyclopropylmethylamino)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
CID 119712587
2-(cyclopropylmethylamino)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]acetamide
CID 119847373
3-[[[2-(cyclopropylamino)-2-oxoethyl]amino]methyl]benzoic acid
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3-[[(2-anilinoacetyl)amino]methyl]benzoic acid
CID 61161502

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]benzoic acid (CID 61160544) is 3-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]benzoic acid is O=C(CNCC1CC1)NCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]benzoic acid?
The InChIKey is PLMURLOTNJRUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c17-13(9-15-7-10-4-5-10)16-8-11-2-1-3-12(6-11)14(18)19/h1-3,6,10,15H,4-5,7-9H2,(H,16,17)(H,18,19).
What are the key properties of 3-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]benzoic acid?
3-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]benzoic acid has a molecular weight of 262.31 g/mol, XLogP of 1.00, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]benzoic acid is sourced from PubChem (CID 61160544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).