2-(N-benzyl-3-carbamimidoylanilino)-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]acetamide;dihydrochloride

C29H36Cl2N6O2 — CID 70282018

IUPAC2-(N-benzyl-3-carbamimidoylanilino)-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]acetamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1cccc(N(CC(=O)Nc2ccc(OC3CCN(/C(C)=N/[H])CC3)cc2)Cc2ccccc2)c1
InChIInChI=1S/C29H34N6O2.2ClH/c1-21(30)34-16-14-27(15-17-34)37-26-12-10-24(11-13-26)33-28(36)20-35(19-22-6-3-2-4-7-22)25-9-5-8-23(18-25)29(31)32;;/h2-13,18,27,30H,14-17,19-20H2,1H3,(H3,31,32)(H,33,36);2*1H/b30-21+;;
InChIKeyFXLKIRFYWNHWNZ-SWHCDAPTSA-N
MW571.55 g/mol
LogP5.30
Rot. Bonds9

About 2-(N-benzyl-3-carbamimidoylanilino)-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]acetamide;dihydrochloride

2-(N-benzyl-3-carbamimidoylanilino)-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]acetamide;dihydrochloride (PubChem CID 70282018) has the molecular formula C29H36Cl2N6O2 and a molecular weight of 571.55 g/mol. Its IUPAC name is 2-(N-benzyl-3-carbamimidoylanilino)-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]acetamide;dihydrochloride.

Molecular Properties

Compound Name2-(N-benzyl-3-carbamimidoylanilino)-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]acetamide;dihydrochloride
PubChem CID70282018
Molecular FormulaC29H36Cl2N6O2
Molecular Weight571.55 g/mol
Exact Mass570.23
IUPAC Name2-(N-benzyl-3-carbamimidoylanilino)-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]acetamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1cccc(N(CC(=O)Nc2ccc(OC3CCN(/C(C)=N/[H])CC3)cc2)Cc2ccccc2)c1
InChIInChI=1S/C29H34N6O2.2ClH/c1-21(30)34-16-14-27(15-17-34)37-26-12-10-24(11-13-26)33-28(36)20-35(19-22-6-3-2-4-7-22)25-9-5-8-23(18-25)29(31)32;;/h2-13,18,27,30H,14-17,19-20H2,1H3,(H3,31,32)(H,33,36);2*1H/b30-21+;;
InChIKeyFXLKIRFYWNHWNZ-SWHCDAPTSA-N
XLogP5.30
TPSA118.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.55
LogP ≤ 55.30
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-[(3-carbamimidoyl-N-[2-[4-(1-ethanimidoylpiperidin-4-yl)anilino]-2-oxoethyl]anilino)methyl]phenoxy]acetic acid;hydrochloride
CID 70278758
[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl] (2S,3S)-2-(3-carbamimidoyl-N-methylanilino)-3-methylpentanoate
CID 89388147
2-[3-carbamimidoyl-N-[(3-hydroxyphenyl)methyl]anilino]-N-(4-propan-2-yloxyphenyl)acetamide
CID 70279859
methyl 3-(3-carbamimidoylphenyl)-2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]propanoate
CID 10276641
2-[N-(7-carbamimidoylnaphthalene-2-carbonyl)-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]acetic acid
CID 139881441
3-[N-(7-carbamimidoylnaphthalene-2-carbonyl)-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]propanoic acid;dihydrochloride
CID 139881447
2-[3-carbamimidoyl-N-(2-methylpropyl)anilino]-N-(4-propan-2-yloxyphenyl)acetamide;hydrochloride
CID 70278216
[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl] (2R)-2-(3-carbamimidoyl-N-methylanilino)-3-prop-1-en-2-yloxypropanoate
CID 89395514
2-[[3-(3-carbamimidoylphenyl)-2-methylprop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid
CID 69491511
[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl] (2R)-2-(3-carbamimidoyl-N-methylanilino)-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 89394514
N-[(7-carbamimidoylnaphthalen-2-yl)methyl]-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]-3-methoxybenzamide
CID 15392272
5-[[3-(3-carbamimidoylphenyl)phenyl]methylamino]-2-(1-ethanimidoylpiperidin-4-yl)oxybenzoic acid
CID 18318137

Frequently Asked Questions

What is the IUPAC name of 2-(N-benzyl-3-carbamimidoylanilino)-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]acetamide;dihydrochloride?
The IUPAC name of 2-(N-benzyl-3-carbamimidoylanilino)-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]acetamide;dihydrochloride (CID 70282018) is 2-(N-benzyl-3-carbamimidoylanilino)-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]acetamide;dihydrochloride.
What is the SMILES notation for 2-(N-benzyl-3-carbamimidoylanilino)-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]acetamide;dihydrochloride?
The canonical SMILES for 2-(N-benzyl-3-carbamimidoylanilino)-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]acetamide;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1cccc(N(CC(=O)Nc2ccc(OC3CCN(/C(C)=N/[H])CC3)cc2)Cc2ccccc2)c1.
What is the InChIKey of 2-(N-benzyl-3-carbamimidoylanilino)-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]acetamide;dihydrochloride?
The InChIKey is FXLKIRFYWNHWNZ-SWHCDAPTSA-N. The full InChI is InChI=1S/C29H34N6O2.2ClH/c1-21(30)34-16-14-27(15-17-34)37-26-12-10-24(11-13-26)33-28(36)20-35(19-22-6-3-2-4-7-22)25-9-5-8-23(18-25)29(31)32;;/h2-13,18,27,30H,14-17,19-20H2,1H3,(H3,31,32)(H,33,36);2*1H/b30-21+;;.
What are the key properties of 2-(N-benzyl-3-carbamimidoylanilino)-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]acetamide;dihydrochloride?
2-(N-benzyl-3-carbamimidoylanilino)-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]acetamide;dihydrochloride has a molecular weight of 571.55 g/mol, XLogP of 5.30, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-benzyl-3-carbamimidoylanilino)-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]acetamide;dihydrochloride is sourced from PubChem (CID 70282018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).