N-[4-[1,3-benzodioxol-5-yl(ethylcarbamoyl)amino]butyl]hexanamide

C20H31N3O4 — CID 42699730

IUPACN-[4-[1,3-benzodioxol-5-yl(ethylcarbamoyl)amino]butyl]hexanamide
SMILESCCCCCC(=O)NCCCCN(C(=O)NCC)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H31N3O4/c1-3-5-6-9-19(24)22-12-7-8-13-23(20(25)21-4-2)16-10-11-17-18(14-16)27-15-26-17/h10-11,14H,3-9,12-13,15H2,1-2H3,(H,21,25)(H,22,24)
InChIKeyOTZFJTSQYPVUIE-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.43
Rot. Bonds11

About N-[4-[1,3-benzodioxol-5-yl(ethylcarbamoyl)amino]butyl]hexanamide

N-[4-[1,3-benzodioxol-5-yl(ethylcarbamoyl)amino]butyl]hexanamide (PubChem CID 42699730) has the molecular formula C20H31N3O4 and a molecular weight of 377.49 g/mol. Its IUPAC name is N-[4-[1,3-benzodioxol-5-yl(ethylcarbamoyl)amino]butyl]hexanamide.

Molecular Properties

Compound NameN-[4-[1,3-benzodioxol-5-yl(ethylcarbamoyl)amino]butyl]hexanamide
PubChem CID42699730
Molecular FormulaC20H31N3O4
Molecular Weight377.49 g/mol
Exact Mass377.23
IUPAC NameN-[4-[1,3-benzodioxol-5-yl(ethylcarbamoyl)amino]butyl]hexanamide
SMILESCCCCCC(=O)NCCCCN(C(=O)NCC)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H31N3O4/c1-3-5-6-9-19(24)22-12-7-8-13-23(20(25)21-4-2)16-10-11-17-18(14-16)27-15-26-17/h10-11,14H,3-9,12-13,15H2,1-2H3,(H,21,25)(H,22,24)
InChIKeyOTZFJTSQYPVUIE-UHFFFAOYSA-N
XLogP3.43
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.43
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

N-[2-[acetyl(1,3-benzodioxol-5-yl)amino]ethyl]pentanamide
CID 113062939
N-[4-[1,3-benzodioxol-5-yl(propan-2-ylcarbamoyl)amino]butyl]propanamide
CID 42699744
3-(1,3-benzodioxol-5-yl)-N-butylpropanamide
CID 53278203
2-(1,3-benzodioxol-5-ylamino)-N-pentylacetamide
CID 109006084
2-[acetyl(1,3-benzodioxol-5-yl)amino]-N-propylacetamide
CID 113178212
N-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]pentanamide
CID 110370595
N-[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]ethyl]butanamide
CID 113071629
1-(1,3-benzodioxol-5-yl)-1-[4-(phenylcarbamoylamino)butyl]-3-propan-2-ylurea
CID 42699755
N-(1,3-benzodioxol-5-yl)nonanamide
CID 5213416
1-(1,3-benzodioxol-5-yl)-1-[4-(cyclohexylcarbamoylamino)butyl]-3-propan-2-ylurea
CID 42699754
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-pentylurea
CID 47160647
1-(1,3-benzodioxol-5-yl)-3-hexylurea
CID 4107112

Frequently Asked Questions

What is the IUPAC name of N-[4-[1,3-benzodioxol-5-yl(ethylcarbamoyl)amino]butyl]hexanamide?
The IUPAC name of N-[4-[1,3-benzodioxol-5-yl(ethylcarbamoyl)amino]butyl]hexanamide (CID 42699730) is N-[4-[1,3-benzodioxol-5-yl(ethylcarbamoyl)amino]butyl]hexanamide.
What is the SMILES notation for N-[4-[1,3-benzodioxol-5-yl(ethylcarbamoyl)amino]butyl]hexanamide?
The canonical SMILES for N-[4-[1,3-benzodioxol-5-yl(ethylcarbamoyl)amino]butyl]hexanamide is CCCCCC(=O)NCCCCN(C(=O)NCC)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[4-[1,3-benzodioxol-5-yl(ethylcarbamoyl)amino]butyl]hexanamide?
The InChIKey is OTZFJTSQYPVUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O4/c1-3-5-6-9-19(24)22-12-7-8-13-23(20(25)21-4-2)16-10-11-17-18(14-16)27-15-26-17/h10-11,14H,3-9,12-13,15H2,1-2H3,(H,21,25)(H,22,24).
What are the key properties of N-[4-[1,3-benzodioxol-5-yl(ethylcarbamoyl)amino]butyl]hexanamide?
N-[4-[1,3-benzodioxol-5-yl(ethylcarbamoyl)amino]butyl]hexanamide has a molecular weight of 377.49 g/mol, XLogP of 3.43, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1,3-benzodioxol-5-yl(ethylcarbamoyl)amino]butyl]hexanamide is sourced from PubChem (CID 42699730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).