2-(N-benzyl-4-carbamimidoylanilino)-2-(2,6-diethoxy-4-pyridinyl)acetamide;hydrochloride

C25H30ClN5O3 — CID 142634632

IUPAC2-(N-benzyl-4-carbamimidoylanilino)-2-(2,6-diethoxy-4-pyridinyl)acetamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(N(Cc2ccccc2)C(C(N)=O)c2cc(OCC)nc(OCC)c2)cc1
InChIInChI=1S/C25H29N5O3.ClH/c1-3-32-21-14-19(15-22(29-21)33-4-2)23(25(28)31)30(16-17-8-6-5-7-9-17)20-12-10-18(11-13-20)24(26)27;/h5-15,23H,3-4,16H2,1-2H3,(H3,26,27)(H2,28,31);1H
InChIKeyWBXITTIAYHXCBB-UHFFFAOYSA-N
MW484.00 g/mol
LogP3.82
Rot. Bonds11

About 2-(N-benzyl-4-carbamimidoylanilino)-2-(2,6-diethoxy-4-pyridinyl)acetamide;hydrochloride

2-(N-benzyl-4-carbamimidoylanilino)-2-(2,6-diethoxy-4-pyridinyl)acetamide;hydrochloride (PubChem CID 142634632) has the molecular formula C25H30ClN5O3 and a molecular weight of 484.00 g/mol. Its IUPAC name is 2-(N-benzyl-4-carbamimidoylanilino)-2-(2,6-diethoxy-4-pyridinyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-(N-benzyl-4-carbamimidoylanilino)-2-(2,6-diethoxy-4-pyridinyl)acetamide;hydrochloride
PubChem CID142634632
Molecular FormulaC25H30ClN5O3
Molecular Weight484.00 g/mol
Exact Mass483.20
IUPAC Name2-(N-benzyl-4-carbamimidoylanilino)-2-(2,6-diethoxy-4-pyridinyl)acetamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(N(Cc2ccccc2)C(C(N)=O)c2cc(OCC)nc(OCC)c2)cc1
InChIInChI=1S/C25H29N5O3.ClH/c1-3-32-21-14-19(15-22(29-21)33-4-2)23(25(28)31)30(16-17-8-6-5-7-9-17)20-12-10-18(11-13-20)24(26)27;/h5-15,23H,3-4,16H2,1-2H3,(H3,26,27)(H2,28,31);1H
InChIKeyWBXITTIAYHXCBB-UHFFFAOYSA-N
XLogP3.82
TPSA127.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.00
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

4-[benzyl(methyl)amino]benzenecarboximidamide;hydrochloride
CID 82240686
2-methyl-6-phenylmethoxypyridine-4-carboximidamide
CID 114769208
ethyl 2-[benzyl-[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]amino]-2-oxoacetate
CID 25107571
N-benzyl-6-ethoxy-N-prop-2-enylpyridine-3-carboxamide
CID 87002397
2-[N-benzyl-4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-2-[5-methoxy-2-[(2-phenylacetyl)amino]-4-phenylmethoxyphenyl]acetamide
CID 142634628
[(4-carbamimidoylanilino)-(3,5-diethoxyphenyl)methyl]-phenylmethoxyphosphinic acid
CID 25016103
4-[3-[benzyl-[3-(4-carbamimidoylphenoxy)propyl]amino]propoxy]benzenecarboximidamide
CID 127042273
4-[benzyl-[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid
CID 25107636
2-[benzyl-[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]amino]-2-oxoacetic acid
CID 25107635
benzenecarboximidamide;propanoic acid
CID 159833627
2-(4-carbamimidoylanilino)-2-[3-(diethylaminomethyl)-5-ethoxyphenyl]acetate;hydrochloride
CID 22039423
N,N-dibenzyl-3-ethoxy-4-methoxybenzamide
CID 55334507

Frequently Asked Questions

What is the IUPAC name of 2-(N-benzyl-4-carbamimidoylanilino)-2-(2,6-diethoxy-4-pyridinyl)acetamide;hydrochloride?
The IUPAC name of 2-(N-benzyl-4-carbamimidoylanilino)-2-(2,6-diethoxy-4-pyridinyl)acetamide;hydrochloride (CID 142634632) is 2-(N-benzyl-4-carbamimidoylanilino)-2-(2,6-diethoxy-4-pyridinyl)acetamide;hydrochloride.
What is the SMILES notation for 2-(N-benzyl-4-carbamimidoylanilino)-2-(2,6-diethoxy-4-pyridinyl)acetamide;hydrochloride?
The canonical SMILES for 2-(N-benzyl-4-carbamimidoylanilino)-2-(2,6-diethoxy-4-pyridinyl)acetamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(N(Cc2ccccc2)C(C(N)=O)c2cc(OCC)nc(OCC)c2)cc1.
What is the InChIKey of 2-(N-benzyl-4-carbamimidoylanilino)-2-(2,6-diethoxy-4-pyridinyl)acetamide;hydrochloride?
The InChIKey is WBXITTIAYHXCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3.ClH/c1-3-32-21-14-19(15-22(29-21)33-4-2)23(25(28)31)30(16-17-8-6-5-7-9-17)20-12-10-18(11-13-20)24(26)27;/h5-15,23H,3-4,16H2,1-2H3,(H3,26,27)(H2,28,31);1H.
What are the key properties of 2-(N-benzyl-4-carbamimidoylanilino)-2-(2,6-diethoxy-4-pyridinyl)acetamide;hydrochloride?
2-(N-benzyl-4-carbamimidoylanilino)-2-(2,6-diethoxy-4-pyridinyl)acetamide;hydrochloride has a molecular weight of 484.00 g/mol, XLogP of 3.82, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-benzyl-4-carbamimidoylanilino)-2-(2,6-diethoxy-4-pyridinyl)acetamide;hydrochloride is sourced from PubChem (CID 142634632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).