(2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetamide;hydrochloride

C31H33ClN4O3 — CID 70280999

IUPAC(2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(N[C@H](C(=O)NCc2ccccc2)c2ccc(OCc3ccccc3)c(OCC)c2)cc1
InChIInChI=1S/C31H32N4O3.ClH/c1-2-37-28-19-25(15-18-27(28)38-21-23-11-7-4-8-12-23)29(31(36)34-20-22-9-5-3-6-10-22)35-26-16-13-24(14-17-26)30(32)33;/h3-19,29,35H,2,20-21H2,1H3,(H3,32,33)(H,34,36);1H/t29-;/m0./s1
InChIKeyXBCHDDZYFMGULG-JMAPEOGHSA-N
MW545.08 g/mol
LogP5.84
Rot. Bonds12

About (2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetamide;hydrochloride

(2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetamide;hydrochloride (PubChem CID 70280999) has the molecular formula C31H33ClN4O3 and a molecular weight of 545.08 g/mol. Its IUPAC name is (2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetamide;hydrochloride.

Molecular Properties

Compound Name(2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetamide;hydrochloride
PubChem CID70280999
Molecular FormulaC31H33ClN4O3
Molecular Weight545.08 g/mol
Exact Mass544.22
IUPAC Name(2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(N[C@H](C(=O)NCc2ccccc2)c2ccc(OCc3ccccc3)c(OCC)c2)cc1
InChIInChI=1S/C31H32N4O3.ClH/c1-2-37-28-19-25(15-18-27(28)38-21-23-11-7-4-8-12-23)29(31(36)34-20-22-9-5-3-6-10-22)35-26-16-13-24(14-17-26)30(32)33;/h3-19,29,35H,2,20-21H2,1H3,(H3,32,33)(H,34,36);1H/t29-;/m0./s1
InChIKeyXBCHDDZYFMGULG-JMAPEOGHSA-N
XLogP5.84
TPSA109.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.08
LogP ≤ 55.84
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

acetic acid;N-benzyl-2-(4-carbamimidoylanilino)-2-[3-methoxy-4-[(4-phenylphenyl)methoxy]phenyl]acetamide
CID 70282706
acetyl 2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetate
CID 87905123
(2S)-N-benzyl-2-[3,5-bis(phenylmethoxy)phenyl]-2-(4-carbamimidoylanilino)acetamide;hydrochloride
CID 70280303
acetic acid;(2R)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-phenylethyl)acetamide
CID 70282213
N-benzyl-2-(4-carbamimidoylanilino)-2-(3-methoxy-5-phenylmethoxyphenyl)acetamide;hydrochloride
CID 23283307
N-benzyl-2-(4-carbamimidoylanilino)-2-[4-(1H-indol-5-ylmethoxy)-3-methoxyphenyl]acetamide
CID 23283262
N-benzyl-2-(4-carbamimidoylanilino)-2-(3-methoxy-5-phenylmethoxyphenyl)acetamide
CID 23283308
N-benzyl-2-(4-carbamimidoylanilino)-2-(3,4,5-trimethoxyphenyl)acetamide;hydrochloride
CID 23283614
acetic acid;(2R)-N-benzyl-2-(4-carbamimidoylanilino)-2-[3-methoxy-4-(quinolin-7-ylmethoxy)phenyl]acetamide
CID 70282492
[(4-carbamimidoylanilino)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]-phenylmethoxyphosphinic acid
CID 25019447
2-(3-ethoxy-4-phenylmethoxyphenyl)-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]acetic acid
CID 22039038
4-[[2-(2-benzoylhydrazinyl)-1-[3-ethoxy-4-(2-methoxyethoxy)phenyl]-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 68652684

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetamide;hydrochloride?
The IUPAC name of (2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetamide;hydrochloride (CID 70280999) is (2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetamide;hydrochloride.
What is the SMILES notation for (2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetamide;hydrochloride?
The canonical SMILES for (2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(N[C@H](C(=O)NCc2ccccc2)c2ccc(OCc3ccccc3)c(OCC)c2)cc1.
What is the InChIKey of (2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetamide;hydrochloride?
The InChIKey is XBCHDDZYFMGULG-JMAPEOGHSA-N. The full InChI is InChI=1S/C31H32N4O3.ClH/c1-2-37-28-19-25(15-18-27(28)38-21-23-11-7-4-8-12-23)29(31(36)34-20-22-9-5-3-6-10-22)35-26-16-13-24(14-17-26)30(32)33;/h3-19,29,35H,2,20-21H2,1H3,(H3,32,33)(H,34,36);1H/t29-;/m0./s1.
What are the key properties of (2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetamide;hydrochloride?
(2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetamide;hydrochloride has a molecular weight of 545.08 g/mol, XLogP of 5.84, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetamide;hydrochloride is sourced from PubChem (CID 70280999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).