N-[2-[4-[5-(2-amino-4,5-dihydro-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-4-butylbenzamide

C23H35N7O — CID 70964434

IUPACN-[2-[4-[5-(2-amino-4,5-dihydro-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-4-butylbenzamide
SMILESCCCCc1ccc(C(=O)NCCn2cc(CCCCCC3CN=C(N)N3)nn2)cc1
InChIInChI=1S/C23H35N7O/c1-2-3-7-18-10-12-19(13-11-18)22(31)25-14-15-30-17-21(28-29-30)9-6-4-5-8-20-16-26-23(24)27-20/h10-13,17,20H,2-9,14-16H2,1H3,(H,25,31)(H3,24,26,27)
InChIKeyFUTKGNOGVRQFPX-UHFFFAOYSA-N
MW425.58 g/mol
LogP2.44
Rot. Bonds13

About N-[2-[4-[5-(2-amino-4,5-dihydro-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-4-butylbenzamide

N-[2-[4-[5-(2-amino-4,5-dihydro-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-4-butylbenzamide (PubChem CID 70964434) has the molecular formula C23H35N7O and a molecular weight of 425.58 g/mol. Its IUPAC name is N-[2-[4-[5-(2-amino-4,5-dihydro-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-4-butylbenzamide.

Molecular Properties

Compound NameN-[2-[4-[5-(2-amino-4,5-dihydro-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-4-butylbenzamide
PubChem CID70964434
Molecular FormulaC23H35N7O
Molecular Weight425.58 g/mol
Exact Mass425.29
IUPAC NameN-[2-[4-[5-(2-amino-4,5-dihydro-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-4-butylbenzamide
SMILESCCCCc1ccc(C(=O)NCCn2cc(CCCCCC3CN=C(N)N3)nn2)cc1
InChIInChI=1S/C23H35N7O/c1-2-3-7-18-10-12-19(13-11-18)22(31)25-14-15-30-17-21(28-29-30)9-6-4-5-8-20-16-26-23(24)27-20/h10-13,17,20H,2-9,14-16H2,1H3,(H,25,31)(H3,24,26,27)
InChIKeyFUTKGNOGVRQFPX-UHFFFAOYSA-N
XLogP2.44
TPSA110.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[5-(2-amino-4,5-dihydro-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-4-butylbenzamide?
The IUPAC name of N-[2-[4-[5-(2-amino-4,5-dihydro-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-4-butylbenzamide (CID 70964434) is N-[2-[4-[5-(2-amino-4,5-dihydro-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-4-butylbenzamide.
What is the SMILES notation for N-[2-[4-[5-(2-amino-4,5-dihydro-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-4-butylbenzamide?
The canonical SMILES for N-[2-[4-[5-(2-amino-4,5-dihydro-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-4-butylbenzamide is CCCCc1ccc(C(=O)NCCn2cc(CCCCCC3CN=C(N)N3)nn2)cc1.
What is the InChIKey of N-[2-[4-[5-(2-amino-4,5-dihydro-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-4-butylbenzamide?
The InChIKey is FUTKGNOGVRQFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N7O/c1-2-3-7-18-10-12-19(13-11-18)22(31)25-14-15-30-17-21(28-29-30)9-6-4-5-8-20-16-26-23(24)27-20/h10-13,17,20H,2-9,14-16H2,1H3,(H,25,31)(H3,24,26,27).
What are the key properties of N-[2-[4-[5-(2-amino-4,5-dihydro-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-4-butylbenzamide?
N-[2-[4-[5-(2-amino-4,5-dihydro-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-4-butylbenzamide has a molecular weight of 425.58 g/mol, XLogP of 2.44, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[5-(2-amino-4,5-dihydro-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-4-butylbenzamide is sourced from PubChem (CID 70964434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).