methyl 3-[[3-(dipropylamino)azetidine-1-carbonyl]amino]benzoate

C18H27N3O3 — CID 23140433

IUPACmethyl 3-[[3-(dipropylamino)azetidine-1-carbonyl]amino]benzoate
SMILESCCCN(CCC)C1CN(C(=O)Nc2cccc(C(=O)OC)c2)C1
InChIInChI=1S/C18H27N3O3/c1-4-9-20(10-5-2)16-12-21(13-16)18(23)19-15-8-6-7-14(11-15)17(22)24-3/h6-8,11,16H,4-5,9-10,12-13H2,1-3H3,(H,19,23)
InChIKeyCFCUIZFPWCZRJH-UHFFFAOYSA-N
MW333.43 g/mol
LogP2.81
Rot. Bonds7

About methyl 3-[[3-(dipropylamino)azetidine-1-carbonyl]amino]benzoate

methyl 3-[[3-(dipropylamino)azetidine-1-carbonyl]amino]benzoate (PubChem CID 23140433) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is methyl 3-[[3-(dipropylamino)azetidine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-(dipropylamino)azetidine-1-carbonyl]amino]benzoate
PubChem CID23140433
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Namemethyl 3-[[3-(dipropylamino)azetidine-1-carbonyl]amino]benzoate
SMILESCCCN(CCC)C1CN(C(=O)Nc2cccc(C(=O)OC)c2)C1
InChIInChI=1S/C18H27N3O3/c1-4-9-20(10-5-2)16-12-21(13-16)18(23)19-15-8-6-7-14(11-15)17(22)24-3/h6-8,11,16H,4-5,9-10,12-13H2,1-3H3,(H,19,23)
InChIKeyCFCUIZFPWCZRJH-UHFFFAOYSA-N
XLogP2.81
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(pyrrolidine-1-carbonylamino)benzoate
CID 39732853
methyl 3-(dipropylcarbamoylamino)benzoate
CID 108990977
3-[[3-[bis(2-methylpropyl)amino]azetidine-1-carbonyl]amino]benzoic acid
CID 69056634
methyl 3-[[3-(3,4-dihydro-2H-quinolin-1-yl)azetidine-1-carbonyl]amino]benzoate
CID 23140713
3-(diethylamino)-N-phenylazetidine-1-carboxamide
CID 23140628
3-[bis(2-hydroxyethyl)amino]-N-[3-(trifluoromethyl)phenyl]azetidine-1-carboxamide
CID 23140293
methyl 3-[(4-cyclopentylpiperazine-1-carbonyl)amino]benzoate
CID 113104448
methyl 3-[[3-(dipropylcarbamoyl)benzoyl]amino]benzoate
CID 109056644
methyl 3-(dihexylcarbamothioylamino)benzoate
CID 4001318
methyl 3-[(2-hydroxyacetyl)amino]benzoate
CID 82113146
methyl 3-[[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)azetidine-1-carbonyl]amino]benzoate
CID 23140589
3-[bis(2-methylpropyl)amino]-N-(3-methylphenyl)azetidine-1-carboxamide
CID 23139973

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(dipropylamino)azetidine-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[3-(dipropylamino)azetidine-1-carbonyl]amino]benzoate (CID 23140433) is methyl 3-[[3-(dipropylamino)azetidine-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[3-(dipropylamino)azetidine-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[3-(dipropylamino)azetidine-1-carbonyl]amino]benzoate is CCCN(CCC)C1CN(C(=O)Nc2cccc(C(=O)OC)c2)C1.
What is the InChIKey of methyl 3-[[3-(dipropylamino)azetidine-1-carbonyl]amino]benzoate?
The InChIKey is CFCUIZFPWCZRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-4-9-20(10-5-2)16-12-21(13-16)18(23)19-15-8-6-7-14(11-15)17(22)24-3/h6-8,11,16H,4-5,9-10,12-13H2,1-3H3,(H,19,23).
What are the key properties of methyl 3-[[3-(dipropylamino)azetidine-1-carbonyl]amino]benzoate?
methyl 3-[[3-(dipropylamino)azetidine-1-carbonyl]amino]benzoate has a molecular weight of 333.43 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(dipropylamino)azetidine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 23140433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).