N-[1-(3-carbamimidoylphenyl)-2-(2H-tetrazol-5-yl)ethyl]-4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzamide;hydrochloride

C23H25ClN8O2 — CID 22600481

IUPACN-[1-(3-carbamimidoylphenyl)-2-(2H-tetrazol-5-yl)ethyl]-4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1cccc(C(Cc2nn[nH]n2)NC(=O)c2ccc(C(=O)N3CC=CC3)c(C)c2)c1
InChIInChI=1S/C23H24N8O2.ClH/c1-14-11-17(7-8-18(14)23(33)31-9-2-3-10-31)22(32)26-19(13-20-27-29-30-28-20)15-5-4-6-16(12-15)21(24)25;/h2-8,11-12,19H,9-10,13H2,1H3,(H3,24,25)(H,26,32)(H,27,28,29,30);1H
InChIKeyKMUMFWOMWWIIDL-UHFFFAOYSA-N
MW480.96 g/mol
LogP1.94
Rot. Bonds7

About N-[1-(3-carbamimidoylphenyl)-2-(2H-tetrazol-5-yl)ethyl]-4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzamide;hydrochloride

N-[1-(3-carbamimidoylphenyl)-2-(2H-tetrazol-5-yl)ethyl]-4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzamide;hydrochloride (PubChem CID 22600481) has the molecular formula C23H25ClN8O2 and a molecular weight of 480.96 g/mol. Its IUPAC name is N-[1-(3-carbamimidoylphenyl)-2-(2H-tetrazol-5-yl)ethyl]-4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[1-(3-carbamimidoylphenyl)-2-(2H-tetrazol-5-yl)ethyl]-4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzamide;hydrochloride
PubChem CID22600481
Molecular FormulaC23H25ClN8O2
Molecular Weight480.96 g/mol
Exact Mass480.18
IUPAC NameN-[1-(3-carbamimidoylphenyl)-2-(2H-tetrazol-5-yl)ethyl]-4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1cccc(C(Cc2nn[nH]n2)NC(=O)c2ccc(C(=O)N3CC=CC3)c(C)c2)c1
InChIInChI=1S/C23H24N8O2.ClH/c1-14-11-17(7-8-18(14)23(33)31-9-2-3-10-31)22(32)26-19(13-20-27-29-30-28-20)15-5-4-6-16(12-15)21(24)25;/h2-8,11-12,19H,9-10,13H2,1H3,(H3,24,25)(H,26,32)(H,27,28,29,30);1H
InChIKeyKMUMFWOMWWIIDL-UHFFFAOYSA-N
XLogP1.94
TPSA153.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.96
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[1-(3-carbamimidoylphenyl)-2-(2H-tetrazol-5-yl)ethyl]-4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-carbamimidoylphenyl)-2-(2H-tetrazol-5-yl)ethyl]-4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzamide;hydrochloride?
The IUPAC name of N-[1-(3-carbamimidoylphenyl)-2-(2H-tetrazol-5-yl)ethyl]-4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzamide;hydrochloride (CID 22600481) is N-[1-(3-carbamimidoylphenyl)-2-(2H-tetrazol-5-yl)ethyl]-4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzamide;hydrochloride.
What is the SMILES notation for N-[1-(3-carbamimidoylphenyl)-2-(2H-tetrazol-5-yl)ethyl]-4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzamide;hydrochloride?
The canonical SMILES for N-[1-(3-carbamimidoylphenyl)-2-(2H-tetrazol-5-yl)ethyl]-4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzamide;hydrochloride is Cl.[H]/N=C(\N)c1cccc(C(Cc2nn[nH]n2)NC(=O)c2ccc(C(=O)N3CC=CC3)c(C)c2)c1.
What is the InChIKey of N-[1-(3-carbamimidoylphenyl)-2-(2H-tetrazol-5-yl)ethyl]-4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzamide;hydrochloride?
The InChIKey is KMUMFWOMWWIIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N8O2.ClH/c1-14-11-17(7-8-18(14)23(33)31-9-2-3-10-31)22(32)26-19(13-20-27-29-30-28-20)15-5-4-6-16(12-15)21(24)25;/h2-8,11-12,19H,9-10,13H2,1H3,(H3,24,25)(H,26,32)(H,27,28,29,30);1H.
What are the key properties of N-[1-(3-carbamimidoylphenyl)-2-(2H-tetrazol-5-yl)ethyl]-4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzamide;hydrochloride?
N-[1-(3-carbamimidoylphenyl)-2-(2H-tetrazol-5-yl)ethyl]-4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzamide;hydrochloride has a molecular weight of 480.96 g/mol, XLogP of 1.94, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-carbamimidoylphenyl)-2-(2H-tetrazol-5-yl)ethyl]-4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzamide;hydrochloride is sourced from PubChem (CID 22600481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).