N-butan-2-yl-3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanamide

C15H21ClN2O3 — CID 61021965

IUPACN-butan-2-yl-3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanamide
SMILESCCC(C)NC(=O)CCNCc1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C15H21ClN2O3/c1-3-10(2)18-14(19)4-5-17-8-11-6-12(16)15-13(7-11)20-9-21-15/h6-7,10,17H,3-5,8-9H2,1-2H3,(H,18,19)
InChIKeyXNNMALSAPIKDHB-UHFFFAOYSA-N
MW312.80 g/mol
LogP2.46
Rot. Bonds7

About N-butan-2-yl-3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanamide

N-butan-2-yl-3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanamide (PubChem CID 61021965) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is N-butan-2-yl-3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanamide.

Molecular Properties

Compound NameN-butan-2-yl-3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanamide
PubChem CID61021965
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC NameN-butan-2-yl-3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanamide
SMILESCCC(C)NC(=O)CCNCc1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C15H21ClN2O3/c1-3-10(2)18-14(19)4-5-17-8-11-6-12(16)15-13(7-11)20-9-21-15/h6-7,10,17H,3-5,8-9H2,1-2H3,(H,18,19)
InChIKeyXNNMALSAPIKDHB-UHFFFAOYSA-N
XLogP2.46
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 52.46
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

3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanoic acid
CID 43143716
N-butan-2-yl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propanamide
CID 60956610
6-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-4-methylhexanoic acid
CID 65290176
3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-N-propylpropanamide
CID 61059012
3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-N-ethylpropanamide
CID 115609872
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]octan-1-amine
CID 78911417
N-butan-2-yl-3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propanamide
CID 61022339
N-butan-2-yl-3-[(4-chlorophenyl)methylamino]propanamide
CID 54893832
N-[2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]ethyl]-2-methylpropanamide
CID 43217103
3-[(3-bromo-4-chlorophenyl)methylamino]-N-butan-2-ylpropanamide
CID 83236196
methyl 2-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanoate
CID 60780671
3-[(5-bromo-2-chlorophenyl)methylamino]-N-butan-2-ylpropanamide
CID 103792629

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanamide?
The IUPAC name of N-butan-2-yl-3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanamide (CID 61021965) is N-butan-2-yl-3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanamide.
What is the SMILES notation for N-butan-2-yl-3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanamide?
The canonical SMILES for N-butan-2-yl-3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanamide is CCC(C)NC(=O)CCNCc1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of N-butan-2-yl-3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanamide?
The InChIKey is XNNMALSAPIKDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-3-10(2)18-14(19)4-5-17-8-11-6-12(16)15-13(7-11)20-9-21-15/h6-7,10,17H,3-5,8-9H2,1-2H3,(H,18,19).
What are the key properties of N-butan-2-yl-3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanamide?
N-butan-2-yl-3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanamide has a molecular weight of 312.80 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanamide is sourced from PubChem (CID 61021965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).