4-[[[benzyl(butan-2-yl)carbamoyl]amino]methyl]benzoic acid

C20H24N2O3 — CID 122021099

IUPAC4-[[[benzyl(butan-2-yl)carbamoyl]amino]methyl]benzoic acid
SMILESCCC(C)N(Cc1ccccc1)C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H24N2O3/c1-3-15(2)22(14-17-7-5-4-6-8-17)20(25)21-13-16-9-11-18(12-10-16)19(23)24/h4-12,15H,3,13-14H2,1-2H3,(H,21,25)(H,23,24)
InChIKeyZVPAPHFPVVBXAL-UHFFFAOYSA-N
MW340.42 g/mol
LogP3.90
Rot. Bonds7

About 4-[[[benzyl(butan-2-yl)carbamoyl]amino]methyl]benzoic acid

4-[[[benzyl(butan-2-yl)carbamoyl]amino]methyl]benzoic acid (PubChem CID 122021099) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is 4-[[[benzyl(butan-2-yl)carbamoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[benzyl(butan-2-yl)carbamoyl]amino]methyl]benzoic acid
PubChem CID122021099
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name4-[[[benzyl(butan-2-yl)carbamoyl]amino]methyl]benzoic acid
SMILESCCC(C)N(Cc1ccccc1)C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H24N2O3/c1-3-15(2)22(14-17-7-5-4-6-8-17)20(25)21-13-16-9-11-18(12-10-16)19(23)24/h4-12,15H,3,13-14H2,1-2H3,(H,21,25)(H,23,24)
InChIKeyZVPAPHFPVVBXAL-UHFFFAOYSA-N
XLogP3.90
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 42708379
benzyl(butan-2-yl)carbamic acid
CID 18954164
3-benzyl-1-[(4-tert-butylphenyl)methyl]-1-[5-(diethylamino)pentan-2-yl]urea
CID 42704635
4-[[[methyl(2-methylbutyl)carbamoyl]amino]methyl]benzoic acid
CID 61197404
4-[[[furan-2-ylmethyl(propan-2-yl)carbamoyl]amino]methyl]benzoic acid
CID 122019561
4-[[[[(2R)-1-hydroxypropan-2-yl]-methylcarbamoyl]amino]methyl]benzoic acid
CID 122020463
4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
1-benzyl-3-ethyl-1-propan-2-ylurea
CID 108890429
4-[[[ethyl(1-pyridin-3-ylethyl)carbamoyl]amino]methyl]benzoic acid
CID 122021129
2-[acetyl(butan-2-yl)amino]-N-benzylacetamide
CID 113159031
4-[[[4-[[ethyl(propan-2-yl)amino]methyl]benzoyl]amino]methyl]benzoic acid
CID 119353542
4-[[[2-(diethylamino)-2-phenylacetyl]amino]methyl]benzoic acid
CID 119353551

Frequently Asked Questions

What is the IUPAC name of 4-[[[benzyl(butan-2-yl)carbamoyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[benzyl(butan-2-yl)carbamoyl]amino]methyl]benzoic acid (CID 122021099) is 4-[[[benzyl(butan-2-yl)carbamoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[benzyl(butan-2-yl)carbamoyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[benzyl(butan-2-yl)carbamoyl]amino]methyl]benzoic acid is CCC(C)N(Cc1ccccc1)C(=O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[benzyl(butan-2-yl)carbamoyl]amino]methyl]benzoic acid?
The InChIKey is ZVPAPHFPVVBXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-3-15(2)22(14-17-7-5-4-6-8-17)20(25)21-13-16-9-11-18(12-10-16)19(23)24/h4-12,15H,3,13-14H2,1-2H3,(H,21,25)(H,23,24).
What are the key properties of 4-[[[benzyl(butan-2-yl)carbamoyl]amino]methyl]benzoic acid?
4-[[[benzyl(butan-2-yl)carbamoyl]amino]methyl]benzoic acid has a molecular weight of 340.42 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[benzyl(butan-2-yl)carbamoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122021099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).