butyl 2-(3-propoxypropylcarbamoylamino)benzoate

C18H28N2O4 — CID 3677749

IUPACbutyl 2-(3-propoxypropylcarbamoylamino)benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)NCCCOCCC
InChIInChI=1S/C18H28N2O4/c1-3-5-14-24-17(21)15-9-6-7-10-16(15)20-18(22)19-11-8-13-23-12-4-2/h6-7,9-10H,3-5,8,11-14H2,1-2H3,(H2,19,20,22)
InChIKeyWLBRBGGHQCGOAG-UHFFFAOYSA-N
MW336.43 g/mol
LogP3.58
Rot. Bonds11

About butyl 2-(3-propoxypropylcarbamoylamino)benzoate

butyl 2-(3-propoxypropylcarbamoylamino)benzoate (PubChem CID 3677749) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is butyl 2-(3-propoxypropylcarbamoylamino)benzoate.

Molecular Properties

Compound Namebutyl 2-(3-propoxypropylcarbamoylamino)benzoate
PubChem CID3677749
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Namebutyl 2-(3-propoxypropylcarbamoylamino)benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)NCCCOCCC
InChIInChI=1S/C18H28N2O4/c1-3-5-14-24-17(21)15-9-6-7-10-16(15)20-18(22)19-11-8-13-23-12-4-2/h6-7,9-10H,3-5,8,11-14H2,1-2H3,(H2,19,20,22)
InChIKeyWLBRBGGHQCGOAG-UHFFFAOYSA-N
XLogP3.58
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-[3-(4-methylphenoxy)propylcarbamoylamino]benzoate
CID 108881291
butyl 2-[3-(2-chlorophenoxy)propylcarbamoylamino]benzoate
CID 108883426
butyl 2-(cyclopentylmethylcarbamoylamino)benzoate
CID 108902547
butyl 2-[2-(2-ethoxyphenyl)ethylcarbamoylamino]benzoate
CID 3399689
1-(3-butoxypropyl)-3-(2-chlorophenyl)urea
CID 78793865
butyl 2-[(2-sulfanylphenyl)carbamoylamino]benzoate
CID 108886349
butyl 2-[2-(3,4-dichlorophenyl)ethylcarbamoylamino]benzoate
CID 3404417
butyl 2-[(4-bromophenyl)methylcarbamoylamino]benzoate
CID 108899421
butyl 2-[2-(3-methoxyphenyl)ethylcarbamoylamino]benzoate
CID 3250064
butyl 2-[(4-propylphenoxy)methylcarbamoylamino]benzoate
CID 108879441
butyl 2-[1-(4-hydroxyphenoxy)ethylcarbamoylamino]benzoate
CID 108871020
2-benzamido-N-(3-butoxypropyl)benzamide
CID 30748297

Frequently Asked Questions

What is the IUPAC name of butyl 2-(3-propoxypropylcarbamoylamino)benzoate?
The IUPAC name of butyl 2-(3-propoxypropylcarbamoylamino)benzoate (CID 3677749) is butyl 2-(3-propoxypropylcarbamoylamino)benzoate.
What is the SMILES notation for butyl 2-(3-propoxypropylcarbamoylamino)benzoate?
The canonical SMILES for butyl 2-(3-propoxypropylcarbamoylamino)benzoate is CCCCOC(=O)c1ccccc1NC(=O)NCCCOCCC.
What is the InChIKey of butyl 2-(3-propoxypropylcarbamoylamino)benzoate?
The InChIKey is WLBRBGGHQCGOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-3-5-14-24-17(21)15-9-6-7-10-16(15)20-18(22)19-11-8-13-23-12-4-2/h6-7,9-10H,3-5,8,11-14H2,1-2H3,(H2,19,20,22).
What are the key properties of butyl 2-(3-propoxypropylcarbamoylamino)benzoate?
butyl 2-(3-propoxypropylcarbamoylamino)benzoate has a molecular weight of 336.43 g/mol, XLogP of 3.58, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(3-propoxypropylcarbamoylamino)benzoate is sourced from PubChem (CID 3677749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).