N-[4-[1,3-benzodioxol-5-yl(propan-2-ylcarbamoyl)amino]butyl]propanamide

C18H27N3O4 — CID 42699744

IUPACN-[4-[1,3-benzodioxol-5-yl(propan-2-ylcarbamoyl)amino]butyl]propanamide
SMILESCCC(=O)NCCCCN(C(=O)NC(C)C)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H27N3O4/c1-4-17(22)19-9-5-6-10-21(18(23)20-13(2)3)14-7-8-15-16(11-14)25-12-24-15/h7-8,11,13H,4-6,9-10,12H2,1-3H3,(H,19,22)(H,20,23)
InChIKeyDNSNWIYKRCRRDB-UHFFFAOYSA-N
MW349.43 g/mol
LogP2.65
Rot. Bonds8

About N-[4-[1,3-benzodioxol-5-yl(propan-2-ylcarbamoyl)amino]butyl]propanamide

N-[4-[1,3-benzodioxol-5-yl(propan-2-ylcarbamoyl)amino]butyl]propanamide (PubChem CID 42699744) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is N-[4-[1,3-benzodioxol-5-yl(propan-2-ylcarbamoyl)amino]butyl]propanamide.

Molecular Properties

Compound NameN-[4-[1,3-benzodioxol-5-yl(propan-2-ylcarbamoyl)amino]butyl]propanamide
PubChem CID42699744
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC NameN-[4-[1,3-benzodioxol-5-yl(propan-2-ylcarbamoyl)amino]butyl]propanamide
SMILESCCC(=O)NCCCCN(C(=O)NC(C)C)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H27N3O4/c1-4-17(22)19-9-5-6-10-21(18(23)20-13(2)3)14-7-8-15-16(11-14)25-12-24-15/h7-8,11,13H,4-6,9-10,12H2,1-3H3,(H,19,22)(H,20,23)
InChIKeyDNSNWIYKRCRRDB-UHFFFAOYSA-N
XLogP2.65
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.65
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

1-(1,3-benzodioxol-5-yl)-1-[4-(phenylcarbamoylamino)butyl]-3-propan-2-ylurea
CID 42699755
1-(1,3-benzodioxol-5-yl)-1-[4-(cyclohexylcarbamoylamino)butyl]-3-propan-2-ylurea
CID 42699754
N-[4-[1,3-benzodioxol-5-yl(ethylcarbamoyl)amino]butyl]hexanamide
CID 42699730
N-[2-[acetyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]ethyl]propanamide
CID 113063025
N-[2-[acetyl(1,3-benzodioxol-5-yl)amino]ethyl]pentanamide
CID 113062939
2-[acetyl(1,3-benzodioxol-5-yl)amino]-N-propylacetamide
CID 113178212
2-[acetyl(1,3-benzodioxol-5-yl)amino]-N-butan-2-ylacetamide
CID 113178218
N-[2-[acetyl(1,3-benzodioxol-5-yl)amino]ethyl]-2-(4-methylphenyl)acetamide
CID 113062988
N-[2-[acetyl(1,3-benzodioxol-5-yl)amino]ethyl]-2-(4-chlorophenyl)acetamide
CID 113062967
2-(1,3-benzodioxol-5-ylamino)-N-pentylacetamide
CID 109006084
ethyl N-[2-[acetyl(1,3-benzodioxol-5-yl)amino]ethyl]carbamate
CID 113062992
3-[acetyl(1,3-benzodioxol-5-yl)amino]propanoic acid
CID 82320415

Frequently Asked Questions

What is the IUPAC name of N-[4-[1,3-benzodioxol-5-yl(propan-2-ylcarbamoyl)amino]butyl]propanamide?
The IUPAC name of N-[4-[1,3-benzodioxol-5-yl(propan-2-ylcarbamoyl)amino]butyl]propanamide (CID 42699744) is N-[4-[1,3-benzodioxol-5-yl(propan-2-ylcarbamoyl)amino]butyl]propanamide.
What is the SMILES notation for N-[4-[1,3-benzodioxol-5-yl(propan-2-ylcarbamoyl)amino]butyl]propanamide?
The canonical SMILES for N-[4-[1,3-benzodioxol-5-yl(propan-2-ylcarbamoyl)amino]butyl]propanamide is CCC(=O)NCCCCN(C(=O)NC(C)C)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[4-[1,3-benzodioxol-5-yl(propan-2-ylcarbamoyl)amino]butyl]propanamide?
The InChIKey is DNSNWIYKRCRRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-4-17(22)19-9-5-6-10-21(18(23)20-13(2)3)14-7-8-15-16(11-14)25-12-24-15/h7-8,11,13H,4-6,9-10,12H2,1-3H3,(H,19,22)(H,20,23).
What are the key properties of N-[4-[1,3-benzodioxol-5-yl(propan-2-ylcarbamoyl)amino]butyl]propanamide?
N-[4-[1,3-benzodioxol-5-yl(propan-2-ylcarbamoyl)amino]butyl]propanamide has a molecular weight of 349.43 g/mol, XLogP of 2.65, 8 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(propan-2-ylcarbamoyl)amino]butyl]propanamide is sourced from PubChem (CID 42699744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).