3-[[3-[bis(2-methylpropyl)amino]azetidine-1-carbonyl]amino]benzoic acid

C19H29N3O3 — CID 69056634

IUPAC3-[[3-[bis(2-methylpropyl)amino]azetidine-1-carbonyl]amino]benzoic acid
SMILESCC(C)CN(CC(C)C)C1CN(C(=O)Nc2cccc(C(=O)O)c2)C1
InChIInChI=1S/C19H29N3O3/c1-13(2)9-21(10-14(3)4)17-11-22(12-17)19(25)20-16-7-5-6-15(8-16)18(23)24/h5-8,13-14,17H,9-12H2,1-4H3,(H,20,25)(H,23,24)
InChIKeyVYVANXPHZGJWCJ-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.21
Rot. Bonds7

About 3-[[3-[bis(2-methylpropyl)amino]azetidine-1-carbonyl]amino]benzoic acid

3-[[3-[bis(2-methylpropyl)amino]azetidine-1-carbonyl]amino]benzoic acid (PubChem CID 69056634) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is 3-[[3-[bis(2-methylpropyl)amino]azetidine-1-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[3-[bis(2-methylpropyl)amino]azetidine-1-carbonyl]amino]benzoic acid
PubChem CID69056634
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Name3-[[3-[bis(2-methylpropyl)amino]azetidine-1-carbonyl]amino]benzoic acid
SMILESCC(C)CN(CC(C)C)C1CN(C(=O)Nc2cccc(C(=O)O)c2)C1
InChIInChI=1S/C19H29N3O3/c1-13(2)9-21(10-14(3)4)17-11-22(12-17)19(25)20-16-7-5-6-15(8-16)18(23)24/h5-8,13-14,17H,9-12H2,1-4H3,(H,20,25)(H,23,24)
InChIKeyVYVANXPHZGJWCJ-UHFFFAOYSA-N
XLogP3.21
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[bis(2-methylpropyl)amino]-N-(3-methylphenyl)azetidine-1-carboxamide
CID 23139973
3-[bis(2-methylpropyl)amino]-N-[3-(trifluoromethyl)phenyl]azetidine-1-carboxamide
CID 23140227
3-[(3,5-dimethylpiperidine-1-carbonyl)amino]benzoic acid
CID 61192662
3-[bis(2-methylpropyl)amino]-N-(4-methoxyphenyl)azetidine-1-carboxamide
CID 23140249
3-[[cyclopropyl(3-methylbutyl)carbamoyl]amino]benzoic acid
CID 78973685
methyl 3-[[3-(dipropylamino)azetidine-1-carbonyl]amino]benzoate
CID 23140433
3-(diethylamino)-N-phenylazetidine-1-carboxamide
CID 23140628
3-(5-methylhexan-2-ylcarbamoylamino)benzoic acid
CID 63925725
3-[[2-(hydroxymethyl)morpholine-4-carbonyl]amino]benzoic acid
CID 81204204
3-[[4-(methoxymethyl)piperidine-1-carbonyl]amino]benzoic acid
CID 63980183
N-(3-chlorophenyl)-3-[di(propan-2-yl)amino]azetidine-1-carboxamide
CID 23139916
3-[bis(2-hydroxyethyl)amino]-N-[3-(trifluoromethyl)phenyl]azetidine-1-carboxamide
CID 23140293

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[bis(2-methylpropyl)amino]azetidine-1-carbonyl]amino]benzoic acid?
The IUPAC name of 3-[[3-[bis(2-methylpropyl)amino]azetidine-1-carbonyl]amino]benzoic acid (CID 69056634) is 3-[[3-[bis(2-methylpropyl)amino]azetidine-1-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-[[3-[bis(2-methylpropyl)amino]azetidine-1-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-[[3-[bis(2-methylpropyl)amino]azetidine-1-carbonyl]amino]benzoic acid is CC(C)CN(CC(C)C)C1CN(C(=O)Nc2cccc(C(=O)O)c2)C1.
What is the InChIKey of 3-[[3-[bis(2-methylpropyl)amino]azetidine-1-carbonyl]amino]benzoic acid?
The InChIKey is VYVANXPHZGJWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-13(2)9-21(10-14(3)4)17-11-22(12-17)19(25)20-16-7-5-6-15(8-16)18(23)24/h5-8,13-14,17H,9-12H2,1-4H3,(H,20,25)(H,23,24).
What are the key properties of 3-[[3-[bis(2-methylpropyl)amino]azetidine-1-carbonyl]amino]benzoic acid?
3-[[3-[bis(2-methylpropyl)amino]azetidine-1-carbonyl]amino]benzoic acid has a molecular weight of 347.46 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[bis(2-methylpropyl)amino]azetidine-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 69056634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).