benzyl-[4-[2-(benzylamino)-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethoxy]benzenecarboximidoyl]carbamic acid

C35H37N3O6 — CID 67443850

IUPACbenzyl-[4-[2-(benzylamino)-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethoxy]benzenecarboximidoyl]carbamic acid
SMILES[H]/N=C(/c1ccc(OC(C(=O)NCc2ccccc2)c2ccc(OC(C)C)c(OCC)c2)cc1)N(Cc1ccccc1)C(=O)O
InChIInChI=1S/C35H37N3O6/c1-4-42-31-21-28(17-20-30(31)43-24(2)3)32(34(39)37-22-25-11-7-5-8-12-25)44-29-18-15-27(16-19-29)33(36)38(35(40)41)23-26-13-9-6-10-14-26/h5-21,24,32,36H,4,22-23H2,1-3H3,(H,37,39)(H,40,41)/b36-33-
InChIKeyJWALKLPGFMWGBD-NECWGFRUSA-N
MW595.70 g/mol
LogP6.81
Rot. Bonds13

About benzyl-[4-[2-(benzylamino)-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethoxy]benzenecarboximidoyl]carbamic acid

benzyl-[4-[2-(benzylamino)-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethoxy]benzenecarboximidoyl]carbamic acid (PubChem CID 67443850) has the molecular formula C35H37N3O6 and a molecular weight of 595.70 g/mol. Its IUPAC name is benzyl-[4-[2-(benzylamino)-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethoxy]benzenecarboximidoyl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[4-[2-(benzylamino)-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethoxy]benzenecarboximidoyl]carbamic acid
PubChem CID67443850
Molecular FormulaC35H37N3O6
Molecular Weight595.70 g/mol
Exact Mass595.27
IUPAC Namebenzyl-[4-[2-(benzylamino)-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethoxy]benzenecarboximidoyl]carbamic acid
SMILES[H]/N=C(/c1ccc(OC(C(=O)NCc2ccccc2)c2ccc(OC(C)C)c(OCC)c2)cc1)N(Cc1ccccc1)C(=O)O
InChIInChI=1S/C35H37N3O6/c1-4-42-31-21-28(17-20-30(31)43-24(2)3)32(34(39)37-22-25-11-7-5-8-12-25)44-29-18-15-27(16-19-29)33(36)38(35(40)41)23-26-13-9-6-10-14-26/h5-21,24,32,36H,4,22-23H2,1-3H3,(H,37,39)(H,40,41)/b36-33-
InChIKeyJWALKLPGFMWGBD-NECWGFRUSA-N
XLogP6.81
TPSA121.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.70
LogP ≤ 56.81
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

(2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetamide;hydrochloride
CID 70280999
[(4-carbamimidoylanilino)-(3-ethoxy-4-propan-2-yloxyphenyl)methyl]-phenylmethoxyphosphinic acid
CID 25019448
N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 2598147
N-[1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 4799830
(2R)-N-benzyl-2-(2-ethoxy-4-formylphenoxy)propanamide
CID 9201112
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(4-ethoxyphenyl)acetamide;hydrochloride
CID 69289199
4-[[2-[amino(methyl)amino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide
CID 59495379
1-[[2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]-1-phenylurea;2,2,2-trifluoroacetic acid
CID 68652687
3-chloro-4-ethoxy-N-[(4-propan-2-yloxyphenyl)methyl]benzamide
CID 100564569
N,N-dibenzyl-3,4-diethoxybenzamide
CID 73441726
N-benzyl-3-ethoxy-4-propoxybenzamide
CID 4264811
4-[[2-[2-[2-(dimethylamino)benzoyl]hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide
CID 59495303

Frequently Asked Questions

What is the IUPAC name of benzyl-[4-[2-(benzylamino)-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethoxy]benzenecarboximidoyl]carbamic acid?
The IUPAC name of benzyl-[4-[2-(benzylamino)-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethoxy]benzenecarboximidoyl]carbamic acid (CID 67443850) is benzyl-[4-[2-(benzylamino)-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethoxy]benzenecarboximidoyl]carbamic acid.
What is the SMILES notation for benzyl-[4-[2-(benzylamino)-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethoxy]benzenecarboximidoyl]carbamic acid?
The canonical SMILES for benzyl-[4-[2-(benzylamino)-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethoxy]benzenecarboximidoyl]carbamic acid is [H]/N=C(/c1ccc(OC(C(=O)NCc2ccccc2)c2ccc(OC(C)C)c(OCC)c2)cc1)N(Cc1ccccc1)C(=O)O.
What is the InChIKey of benzyl-[4-[2-(benzylamino)-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethoxy]benzenecarboximidoyl]carbamic acid?
The InChIKey is JWALKLPGFMWGBD-NECWGFRUSA-N. The full InChI is InChI=1S/C35H37N3O6/c1-4-42-31-21-28(17-20-30(31)43-24(2)3)32(34(39)37-22-25-11-7-5-8-12-25)44-29-18-15-27(16-19-29)33(36)38(35(40)41)23-26-13-9-6-10-14-26/h5-21,24,32,36H,4,22-23H2,1-3H3,(H,37,39)(H,40,41)/b36-33-.
What are the key properties of benzyl-[4-[2-(benzylamino)-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethoxy]benzenecarboximidoyl]carbamic acid?
benzyl-[4-[2-(benzylamino)-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethoxy]benzenecarboximidoyl]carbamic acid has a molecular weight of 595.70 g/mol, XLogP of 6.81, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[4-[2-(benzylamino)-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethoxy]benzenecarboximidoyl]carbamic acid is sourced from PubChem (CID 67443850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).