[3-[[(3-aminobenzoyl)amino]methyl]phenyl]-tert-butylcarbamic acid

C19H23N3O3 — CID 66880480

IUPAC[3-[[(3-aminobenzoyl)amino]methyl]phenyl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)c1cccc(CNC(=O)c2cccc(N)c2)c1
InChIInChI=1S/C19H23N3O3/c1-19(2,3)22(18(24)25)16-9-4-6-13(10-16)12-21-17(23)14-7-5-8-15(20)11-14/h4-11H,12,20H2,1-3H3,(H,21,23)(H,24,25)
InChIKeyLHWVBZPGNBZPCI-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.48
Rot. Bonds4

About [3-[[(3-aminobenzoyl)amino]methyl]phenyl]-tert-butylcarbamic acid

[3-[[(3-aminobenzoyl)amino]methyl]phenyl]-tert-butylcarbamic acid (PubChem CID 66880480) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is [3-[[(3-aminobenzoyl)amino]methyl]phenyl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[3-[[(3-aminobenzoyl)amino]methyl]phenyl]-tert-butylcarbamic acid
PubChem CID66880480
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name[3-[[(3-aminobenzoyl)amino]methyl]phenyl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)c1cccc(CNC(=O)c2cccc(N)c2)c1
InChIInChI=1S/C19H23N3O3/c1-19(2,3)22(18(24)25)16-9-4-6-13(10-16)12-21-17(23)14-7-5-8-15(20)11-14/h4-11H,12,20H2,1-3H3,(H,21,23)(H,24,25)
InChIKeyLHWVBZPGNBZPCI-UHFFFAOYSA-N
XLogP3.48
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-(2,2-dimethyl-3-phenylpropyl)benzamide
CID 119794357
1-N-[(3-aminophenyl)methyl]-3-N-[(3-methoxyphenyl)methyl]benzene-1,3-dicarboxamide
CID 10293708
3-amino-N-[(3-fluoro-4-methylphenyl)methyl]benzamide
CID 43471397
3-[(3-aminobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 115427957
3-[[(4-aminobenzoyl)amino]methyl]benzoic acid
CID 61162089
3-[[[3-(dimethylamino)benzoyl]amino]methyl]benzamide
CID 32636517
3-amino-N-(2,3-dihydro-1H-inden-5-ylmethyl)benzamide
CID 115160767
[3-[(2S)-2-amino-3-methoxypropyl]phenyl]-tert-butylcarbamic acid
CID 134555847
N-[(3-tert-butylphenyl)methyl]benzamide
CID 58788636
3-amino-N-[[3-(2-methylpropoxy)phenyl]methyl]benzamide;hydrochloride
CID 119751160
3-amino-N-[2-(dimethylamino)-2-methylpropyl]benzamide;dihydrochloride
CID 119830617
3-(benzamidomethyl)benzoic acid;ethane
CID 90875099

Frequently Asked Questions

What is the IUPAC name of [3-[[(3-aminobenzoyl)amino]methyl]phenyl]-tert-butylcarbamic acid?
The IUPAC name of [3-[[(3-aminobenzoyl)amino]methyl]phenyl]-tert-butylcarbamic acid (CID 66880480) is [3-[[(3-aminobenzoyl)amino]methyl]phenyl]-tert-butylcarbamic acid.
What is the SMILES notation for [3-[[(3-aminobenzoyl)amino]methyl]phenyl]-tert-butylcarbamic acid?
The canonical SMILES for [3-[[(3-aminobenzoyl)amino]methyl]phenyl]-tert-butylcarbamic acid is CC(C)(C)N(C(=O)O)c1cccc(CNC(=O)c2cccc(N)c2)c1.
What is the InChIKey of [3-[[(3-aminobenzoyl)amino]methyl]phenyl]-tert-butylcarbamic acid?
The InChIKey is LHWVBZPGNBZPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-19(2,3)22(18(24)25)16-9-4-6-13(10-16)12-21-17(23)14-7-5-8-15(20)11-14/h4-11H,12,20H2,1-3H3,(H,21,23)(H,24,25).
What are the key properties of [3-[[(3-aminobenzoyl)amino]methyl]phenyl]-tert-butylcarbamic acid?
[3-[[(3-aminobenzoyl)amino]methyl]phenyl]-tert-butylcarbamic acid has a molecular weight of 341.41 g/mol, XLogP of 3.48, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(3-aminobenzoyl)amino]methyl]phenyl]-tert-butylcarbamic acid is sourced from PubChem (CID 66880480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).