N-(4-aminobutyl)-5-[4-(3-aminoprop-1-ynyl)phenyl]furan-2-carboxamide

C18H21N3O2 — CID 172548816

IUPACN-(4-aminobutyl)-5-[4-(3-aminoprop-1-ynyl)phenyl]furan-2-carboxamide
SMILESNCC#Cc1ccc(-c2ccc(C(=O)NCCCCN)o2)cc1
InChIInChI=1S/C18H21N3O2/c19-11-1-2-13-21-18(22)17-10-9-16(23-17)15-7-5-14(6-8-15)4-3-12-20/h5-10H,1-2,11-13,19-20H2,(H,21,22)
InChIKeyRHTZGCQBIWKUDS-UHFFFAOYSA-N
MW311.39 g/mol
LogP1.73
Rot. Bonds6

About N-(4-aminobutyl)-5-[4-(3-aminoprop-1-ynyl)phenyl]furan-2-carboxamide

N-(4-aminobutyl)-5-[4-(3-aminoprop-1-ynyl)phenyl]furan-2-carboxamide (PubChem CID 172548816) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is N-(4-aminobutyl)-5-[4-(3-aminoprop-1-ynyl)phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-(4-aminobutyl)-5-[4-(3-aminoprop-1-ynyl)phenyl]furan-2-carboxamide
PubChem CID172548816
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC NameN-(4-aminobutyl)-5-[4-(3-aminoprop-1-ynyl)phenyl]furan-2-carboxamide
SMILESNCC#Cc1ccc(-c2ccc(C(=O)NCCCCN)o2)cc1
InChIInChI=1S/C18H21N3O2/c19-11-1-2-13-21-18(22)17-10-9-16(23-17)15-7-5-14(6-8-15)4-3-12-20/h5-10H,1-2,11-13,19-20H2,(H,21,22)
InChIKeyRHTZGCQBIWKUDS-UHFFFAOYSA-N
XLogP1.73
TPSA94.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[5-(4-aminobutylcarbamoyl)furan-2-yl]-2-(3-aminoprop-1-ynyl)benzoate
CID 172548881
N-(4-aminobutyl)-4-(3-aminoprop-1-ynyl)benzamide
CID 172548745
N-(2-aminoethyl)-5-(4-methoxyphenyl)furan-2-carboxamide
CID 94273188
N-(5-aminopentyl)-5-ethylfuran-2-carboxamide
CID 79094477
5-(4-ethylphenyl)-N-[3-(methylamino)propyl]furan-2-carboxamide;hydrochloride
CID 119432467
5-(4-cyanophenyl)furan-2-carbohydrazide
CID 91684313
5-(4-acetylphenyl)-N-[4-(4-chlorophenoxy)butyl]furan-2-carboxamide
CID 18286334
N-hydroxy-5-[4-(2-phenylethynyl)phenyl]furan-2-carboxamide
CID 127025083
N-(3-aminopropyl)-5-methylsulfanylfuran-2-carboxamide
CID 119406286
5-(4-chlorophenyl)-N-[2-(2-methylpropanoylamino)ethyl]furan-2-carboxamide
CID 24503555
4-(3-aminoprop-1-ynyl)-N-(4,4,4-trifluorobutyl)benzamide
CID 115521811
N-(4-aminobutyl)-2-(4-methylphenyl)acetamide
CID 60895939

Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutyl)-5-[4-(3-aminoprop-1-ynyl)phenyl]furan-2-carboxamide?
The IUPAC name of N-(4-aminobutyl)-5-[4-(3-aminoprop-1-ynyl)phenyl]furan-2-carboxamide (CID 172548816) is N-(4-aminobutyl)-5-[4-(3-aminoprop-1-ynyl)phenyl]furan-2-carboxamide.
What is the SMILES notation for N-(4-aminobutyl)-5-[4-(3-aminoprop-1-ynyl)phenyl]furan-2-carboxamide?
The canonical SMILES for N-(4-aminobutyl)-5-[4-(3-aminoprop-1-ynyl)phenyl]furan-2-carboxamide is NCC#Cc1ccc(-c2ccc(C(=O)NCCCCN)o2)cc1.
What is the InChIKey of N-(4-aminobutyl)-5-[4-(3-aminoprop-1-ynyl)phenyl]furan-2-carboxamide?
The InChIKey is RHTZGCQBIWKUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c19-11-1-2-13-21-18(22)17-10-9-16(23-17)15-7-5-14(6-8-15)4-3-12-20/h5-10H,1-2,11-13,19-20H2,(H,21,22).
What are the key properties of N-(4-aminobutyl)-5-[4-(3-aminoprop-1-ynyl)phenyl]furan-2-carboxamide?
N-(4-aminobutyl)-5-[4-(3-aminoprop-1-ynyl)phenyl]furan-2-carboxamide has a molecular weight of 311.39 g/mol, XLogP of 1.73, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)-5-[4-(3-aminoprop-1-ynyl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 172548816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).