2-[3-carbamimidoyl-N-[(3-hydroxyphenyl)methyl]anilino]-N-(4-propan-2-yloxyphenyl)acetamide

C25H28N4O3 — CID 70279859

IUPAC2-[3-carbamimidoyl-N-[(3-hydroxyphenyl)methyl]anilino]-N-(4-propan-2-yloxyphenyl)acetamide
SMILES[H]/N=C(\N)c1cccc(N(CC(=O)Nc2ccc(OC(C)C)cc2)Cc2cccc(O)c2)c1
InChIInChI=1S/C25H28N4O3/c1-17(2)32-23-11-9-20(10-12-23)28-24(31)16-29(15-18-5-3-8-22(30)13-18)21-7-4-6-19(14-21)25(26)27/h3-14,17,30H,15-16H2,1-2H3,(H3,26,27)(H,28,31)
InChIKeyLNEHWJBJRCRCKH-UHFFFAOYSA-N
MW432.52 g/mol
LogP4.11
Rot. Bonds9

About 2-[3-carbamimidoyl-N-[(3-hydroxyphenyl)methyl]anilino]-N-(4-propan-2-yloxyphenyl)acetamide

2-[3-carbamimidoyl-N-[(3-hydroxyphenyl)methyl]anilino]-N-(4-propan-2-yloxyphenyl)acetamide (PubChem CID 70279859) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 2-[3-carbamimidoyl-N-[(3-hydroxyphenyl)methyl]anilino]-N-(4-propan-2-yloxyphenyl)acetamide.

Molecular Properties

Compound Name2-[3-carbamimidoyl-N-[(3-hydroxyphenyl)methyl]anilino]-N-(4-propan-2-yloxyphenyl)acetamide
PubChem CID70279859
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name2-[3-carbamimidoyl-N-[(3-hydroxyphenyl)methyl]anilino]-N-(4-propan-2-yloxyphenyl)acetamide
SMILES[H]/N=C(\N)c1cccc(N(CC(=O)Nc2ccc(OC(C)C)cc2)Cc2cccc(O)c2)c1
InChIInChI=1S/C25H28N4O3/c1-17(2)32-23-11-9-20(10-12-23)28-24(31)16-29(15-18-5-3-8-22(30)13-18)21-7-4-6-19(14-21)25(26)27/h3-14,17,30H,15-16H2,1-2H3,(H3,26,27)(H,28,31)
InChIKeyLNEHWJBJRCRCKH-UHFFFAOYSA-N
XLogP4.11
TPSA111.67 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.11
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-(2-methylpropyl)anilino]-N-(4-propan-2-yloxyphenyl)acetamide;hydrochloride
CID 70278216
2-[3-carbamimidoyl-N-(3-methylbut-2-enyl)anilino]-N-(4-propan-2-yloxyphenyl)acetamide;hydrochloride
CID 70275982
2-[3-carbamimidoyl-N-(1H-imidazol-5-ylmethyl)anilino]-N-(4-propan-2-yloxyphenyl)acetamide
CID 70278599
2-[3-carbamimidoyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]anilino]-N-(4-propan-2-yloxyphenyl)acetamide
CID 70280339
2-(N-benzyl-3-carbamimidoylanilino)-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]acetamide;dihydrochloride
CID 70282018
2-[3-[(3-carbamimidoyl-N-[2-[4-(1-ethanimidoylpiperidin-4-yl)anilino]-2-oxoethyl]anilino)methyl]phenoxy]acetic acid;hydrochloride
CID 70278758
2-[acetyl(benzyl)amino]-N-(4-propan-2-yloxyphenyl)acetamide
CID 113161293
2-(3-carbamimidoyl-N-methylanilino)-N-[4-(2-methylphenyl)phenyl]acetamide
CID 59050345
N-(4-aminophenyl)-2-(N-ethyl-3-hydroxyanilino)acetamide
CID 107733928
3-(N-ethyl-3-methylanilino)-N-(4-propan-2-yloxyphenyl)propanamide
CID 109040250
3-[(N-butylanilino)methyl]benzenecarboximidamide
CID 64585202
6-carbamimidoyl-N-(3-propan-2-yloxyphenyl)naphthalene-2-carboxamide
CID 11473486

Frequently Asked Questions

What is the IUPAC name of 2-[3-carbamimidoyl-N-[(3-hydroxyphenyl)methyl]anilino]-N-(4-propan-2-yloxyphenyl)acetamide?
The IUPAC name of 2-[3-carbamimidoyl-N-[(3-hydroxyphenyl)methyl]anilino]-N-(4-propan-2-yloxyphenyl)acetamide (CID 70279859) is 2-[3-carbamimidoyl-N-[(3-hydroxyphenyl)methyl]anilino]-N-(4-propan-2-yloxyphenyl)acetamide.
What is the SMILES notation for 2-[3-carbamimidoyl-N-[(3-hydroxyphenyl)methyl]anilino]-N-(4-propan-2-yloxyphenyl)acetamide?
The canonical SMILES for 2-[3-carbamimidoyl-N-[(3-hydroxyphenyl)methyl]anilino]-N-(4-propan-2-yloxyphenyl)acetamide is [H]/N=C(\N)c1cccc(N(CC(=O)Nc2ccc(OC(C)C)cc2)Cc2cccc(O)c2)c1.
What is the InChIKey of 2-[3-carbamimidoyl-N-[(3-hydroxyphenyl)methyl]anilino]-N-(4-propan-2-yloxyphenyl)acetamide?
The InChIKey is LNEHWJBJRCRCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-17(2)32-23-11-9-20(10-12-23)28-24(31)16-29(15-18-5-3-8-22(30)13-18)21-7-4-6-19(14-21)25(26)27/h3-14,17,30H,15-16H2,1-2H3,(H3,26,27)(H,28,31).
What are the key properties of 2-[3-carbamimidoyl-N-[(3-hydroxyphenyl)methyl]anilino]-N-(4-propan-2-yloxyphenyl)acetamide?
2-[3-carbamimidoyl-N-[(3-hydroxyphenyl)methyl]anilino]-N-(4-propan-2-yloxyphenyl)acetamide has a molecular weight of 432.52 g/mol, XLogP of 4.11, 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-[(3-hydroxyphenyl)methyl]anilino]-N-(4-propan-2-yloxyphenyl)acetamide is sourced from PubChem (CID 70279859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).