4-amino-N-[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]butanamide

C14H19N3O2 — CID 172549087

IUPAC4-amino-N-[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]butanamide
SMILESCOc1ccc(NC(=O)CCCN)cc1C#CCN
InChIInChI=1S/C14H19N3O2/c1-19-13-7-6-12(10-11(13)4-2-8-15)17-14(18)5-3-9-16/h6-7,10H,3,5,8-9,15-16H2,1H3,(H,17,18)
InChIKeyDHTWYMMZMQTMKS-UHFFFAOYSA-N
MW261.33 g/mol
LogP0.68
Rot. Bonds5

About 4-amino-N-[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]butanamide

4-amino-N-[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]butanamide (PubChem CID 172549087) has the molecular formula C14H19N3O2 and a molecular weight of 261.33 g/mol. Its IUPAC name is 4-amino-N-[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]butanamide.

Molecular Properties

Compound Name4-amino-N-[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]butanamide
PubChem CID172549087
Molecular FormulaC14H19N3O2
Molecular Weight261.33 g/mol
Exact Mass261.15
IUPAC Name4-amino-N-[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]butanamide
SMILESCOc1ccc(NC(=O)CCCN)cc1C#CCN
InChIInChI=1S/C14H19N3O2/c1-19-13-7-6-12(10-11(13)4-2-8-15)17-14(18)5-3-9-16/h6-7,10H,3,5,8-9,15-16H2,1H3,(H,17,18)
InChIKeyDHTWYMMZMQTMKS-UHFFFAOYSA-N
XLogP0.68
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(4-aminobutanoylamino)-2-(3-aminoprop-1-ynyl)benzoate
CID 168938776
4-(4-aminobutanoylamino)-2-(3-aminoprop-1-ynyl)-N-methylbenzamide
CID 172548923
4-amino-N-(3-ethyl-4-methoxyphenyl)butanamide
CID 98784022
N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]pentanamide
CID 104780807
2,2-dimethylpropanoyloxymethyl 4-(4-aminobutanoylamino)-2-(3-aminoprop-1-ynyl)benzoate
CID 172548832
4-amino-N-[3-(difluoromethoxy)-4-methoxyphenyl]butanamide
CID 43712833
N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-2-methoxyacetamide
CID 113452395
4-amino-N-(3-benzyl-4-methoxyphenyl)butanamide
CID 119274895
N-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]heptanamide
CID 114753355
6-amino-N-(4-bromo-3-methoxyphenyl)hexanamide
CID 82867477
N-(4-acetamido-3-methoxyphenyl)-7-aminoheptanamide
CID 119713207
N-[4-(4-aminobutanoylamino)-2-methoxyphenyl]cyclopropanecarboxamide
CID 39193167

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]butanamide?
The IUPAC name of 4-amino-N-[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]butanamide (CID 172549087) is 4-amino-N-[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]butanamide.
What is the SMILES notation for 4-amino-N-[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]butanamide?
The canonical SMILES for 4-amino-N-[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]butanamide is COc1ccc(NC(=O)CCCN)cc1C#CCN.
What is the InChIKey of 4-amino-N-[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]butanamide?
The InChIKey is DHTWYMMZMQTMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-19-13-7-6-12(10-11(13)4-2-8-15)17-14(18)5-3-9-16/h6-7,10H,3,5,8-9,15-16H2,1H3,(H,17,18).
What are the key properties of 4-amino-N-[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]butanamide?
4-amino-N-[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]butanamide has a molecular weight of 261.33 g/mol, XLogP of 0.68, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]butanamide is sourced from PubChem (CID 172549087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).