2-[3-carbamimidoyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]anilino]-N-(4-propan-2-yloxyphenyl)acetamide

C23H28N6O2 — CID 70280339

IUPAC2-[3-carbamimidoyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]anilino]-N-(4-propan-2-yloxyphenyl)acetamide
SMILES[H]/N=C(\N)c1cccc(N(CC(=O)Nc2ccc(OC(C)C)cc2)Cc2nc[nH]c2C)c1
InChIInChI=1S/C23H28N6O2/c1-15(2)31-20-9-7-18(8-10-20)28-22(30)13-29(12-21-16(3)26-14-27-21)19-6-4-5-17(11-19)23(24)25/h4-11,14-15H,12-13H2,1-3H3,(H3,24,25)(H,26,27)(H,28,30)
InChIKeyGFVJLKSABHFTDH-UHFFFAOYSA-N
MW420.52 g/mol
LogP3.43
Rot. Bonds9

About 2-[3-carbamimidoyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]anilino]-N-(4-propan-2-yloxyphenyl)acetamide

2-[3-carbamimidoyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]anilino]-N-(4-propan-2-yloxyphenyl)acetamide (PubChem CID 70280339) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 2-[3-carbamimidoyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]anilino]-N-(4-propan-2-yloxyphenyl)acetamide.

Molecular Properties

Compound Name2-[3-carbamimidoyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]anilino]-N-(4-propan-2-yloxyphenyl)acetamide
PubChem CID70280339
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC Name2-[3-carbamimidoyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]anilino]-N-(4-propan-2-yloxyphenyl)acetamide
SMILES[H]/N=C(\N)c1cccc(N(CC(=O)Nc2ccc(OC(C)C)cc2)Cc2nc[nH]c2C)c1
InChIInChI=1S/C23H28N6O2/c1-15(2)31-20-9-7-18(8-10-20)28-22(30)13-29(12-21-16(3)26-14-27-21)19-6-4-5-17(11-19)23(24)25/h4-11,14-15H,12-13H2,1-3H3,(H3,24,25)(H,26,27)(H,28,30)
InChIKeyGFVJLKSABHFTDH-UHFFFAOYSA-N
XLogP3.43
TPSA120.12 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-carbamimidoyl-N-(1H-imidazol-5-ylmethyl)anilino]-N-(4-propan-2-yloxyphenyl)acetamide
CID 70278599
2-[3-carbamimidoyl-N-(2-methylpropyl)anilino]-N-(4-propan-2-yloxyphenyl)acetamide;hydrochloride
CID 70278216
2-[3-carbamimidoyl-N-[(3-hydroxyphenyl)methyl]anilino]-N-(4-propan-2-yloxyphenyl)acetamide
CID 70279859
2-[3-carbamimidoyl-N-(3-methylbut-2-enyl)anilino]-N-(4-propan-2-yloxyphenyl)acetamide;hydrochloride
CID 70275982
2-[3-[(3-carbamimidoyl-N-[2-[4-(1-ethanimidoylpiperidin-4-yl)anilino]-2-oxoethyl]anilino)methyl]phenoxy]acetic acid;hydrochloride
CID 70278758
2-(N-benzyl-3-carbamimidoylanilino)-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]acetamide;dihydrochloride
CID 70282018
3-(3-carbamimidoyl-N-[2-oxo-2-(4-propan-2-ylanilino)ethyl]anilino)-3-(1H-imidazol-5-yl)propanamide;dihydrochloride
CID 70275991
2-(3-carbamimidoyl-N-methylanilino)-N-[4-(2-methylphenyl)phenyl]acetamide
CID 59050345
3-(N-ethyl-3-methylanilino)-N-(4-propan-2-yloxyphenyl)propanamide
CID 109040250
6-carbamimidoyl-N-(3-propan-2-yloxyphenyl)naphthalene-2-carboxamide
CID 11473486
3-N-(4-fluorophenyl)-1-N-(4-propan-2-yloxyphenyl)benzene-1,3-dicarboxamide
CID 109057469
3-methyl-N-[2-oxo-2-(4-propan-2-yloxyanilino)ethyl]benzamide
CID 112999065

Frequently Asked Questions

What is the IUPAC name of 2-[3-carbamimidoyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]anilino]-N-(4-propan-2-yloxyphenyl)acetamide?
The IUPAC name of 2-[3-carbamimidoyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]anilino]-N-(4-propan-2-yloxyphenyl)acetamide (CID 70280339) is 2-[3-carbamimidoyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]anilino]-N-(4-propan-2-yloxyphenyl)acetamide.
What is the SMILES notation for 2-[3-carbamimidoyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]anilino]-N-(4-propan-2-yloxyphenyl)acetamide?
The canonical SMILES for 2-[3-carbamimidoyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]anilino]-N-(4-propan-2-yloxyphenyl)acetamide is [H]/N=C(\N)c1cccc(N(CC(=O)Nc2ccc(OC(C)C)cc2)Cc2nc[nH]c2C)c1.
What is the InChIKey of 2-[3-carbamimidoyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]anilino]-N-(4-propan-2-yloxyphenyl)acetamide?
The InChIKey is GFVJLKSABHFTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-15(2)31-20-9-7-18(8-10-20)28-22(30)13-29(12-21-16(3)26-14-27-21)19-6-4-5-17(11-19)23(24)25/h4-11,14-15H,12-13H2,1-3H3,(H3,24,25)(H,26,27)(H,28,30).
What are the key properties of 2-[3-carbamimidoyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]anilino]-N-(4-propan-2-yloxyphenyl)acetamide?
2-[3-carbamimidoyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]anilino]-N-(4-propan-2-yloxyphenyl)acetamide has a molecular weight of 420.52 g/mol, XLogP of 3.43, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-carbamimidoyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]anilino]-N-(4-propan-2-yloxyphenyl)acetamide is sourced from PubChem (CID 70280339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).