(2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(2-hydroxy-4-methoxyphenyl)acetamide;hydrochloride

C23H25ClN4O3 — CID 70280828

IUPAC(2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(2-hydroxy-4-methoxyphenyl)acetamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(N[C@H](C(=O)NCc2ccccc2)c2ccc(OC)cc2O)cc1
InChIInChI=1S/C23H24N4O3.ClH/c1-30-18-11-12-19(20(28)13-18)21(23(29)26-14-15-5-3-2-4-6-15)27-17-9-7-16(8-10-17)22(24)25;/h2-13,21,27-28H,14H2,1H3,(H3,24,25)(H,26,29);1H/t21-;/m0./s1
InChIKeyHOWZUCMOHQTARI-BOXHHOBZSA-N
MW440.93 g/mol
LogP3.58
Rot. Bonds8

About (2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(2-hydroxy-4-methoxyphenyl)acetamide;hydrochloride

(2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(2-hydroxy-4-methoxyphenyl)acetamide;hydrochloride (PubChem CID 70280828) has the molecular formula C23H25ClN4O3 and a molecular weight of 440.93 g/mol. Its IUPAC name is (2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(2-hydroxy-4-methoxyphenyl)acetamide;hydrochloride.

Molecular Properties

Compound Name(2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(2-hydroxy-4-methoxyphenyl)acetamide;hydrochloride
PubChem CID70280828
Molecular FormulaC23H25ClN4O3
Molecular Weight440.93 g/mol
Exact Mass440.16
IUPAC Name(2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(2-hydroxy-4-methoxyphenyl)acetamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(N[C@H](C(=O)NCc2ccccc2)c2ccc(OC)cc2O)cc1
InChIInChI=1S/C23H24N4O3.ClH/c1-30-18-11-12-19(20(28)13-18)21(23(29)26-14-15-5-3-2-4-6-15)27-17-9-7-16(8-10-17)22(24)25;/h2-13,21,27-28H,14H2,1H3,(H3,24,25)(H,26,29);1H/t21-;/m0./s1
InChIKeyHOWZUCMOHQTARI-BOXHHOBZSA-N
XLogP3.58
TPSA120.46 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.93
LogP ≤ 53.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxyphenyl)acetamide
CID 23283482
N-benzyl-2-(4-carbamimidoylanilino)-2-(3-methoxy-5-phenylmethoxyphenyl)acetamide;hydrochloride
CID 23283307
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
(2S)-N-benzyl-2-[3,5-bis(phenylmethoxy)phenyl]-2-(4-carbamimidoylanilino)acetamide;hydrochloride
CID 70280303
(2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxy-4-nitrophenyl)acetamide;hydrochloride
CID 70282332
acetic acid;3-[[2-[2-(benzylamino)-1-(4-carbamimidoylanilino)-2-oxoethyl]-4,5-dimethoxyphenoxy]methyl]benzoic acid
CID 70282411
(2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetamide;hydrochloride
CID 70280999
acetic acid;N-benzyl-2-(4-carbamimidoylanilino)-2-[3-methoxy-4-[(4-phenylphenyl)methoxy]phenyl]acetamide
CID 70282706
2-[2-(benzenesulfonamido)-5-methoxyphenyl]-N-benzyl-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetamide
CID 54024445
(2R)-2-(4-carbamimidoylanilino)-N-[(3,4-dimethoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)acetamide;hydrochloride
CID 70004631
N-benzyl-2-(4-carbamimidoylanilino)-2-[4-(1H-indol-5-ylmethoxy)-3-methoxyphenyl]acetamide
CID 23283262

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(2-hydroxy-4-methoxyphenyl)acetamide;hydrochloride?
The IUPAC name of (2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(2-hydroxy-4-methoxyphenyl)acetamide;hydrochloride (CID 70280828) is (2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(2-hydroxy-4-methoxyphenyl)acetamide;hydrochloride.
What is the SMILES notation for (2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(2-hydroxy-4-methoxyphenyl)acetamide;hydrochloride?
The canonical SMILES for (2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(2-hydroxy-4-methoxyphenyl)acetamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(N[C@H](C(=O)NCc2ccccc2)c2ccc(OC)cc2O)cc1.
What is the InChIKey of (2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(2-hydroxy-4-methoxyphenyl)acetamide;hydrochloride?
The InChIKey is HOWZUCMOHQTARI-BOXHHOBZSA-N. The full InChI is InChI=1S/C23H24N4O3.ClH/c1-30-18-11-12-19(20(28)13-18)21(23(29)26-14-15-5-3-2-4-6-15)27-17-9-7-16(8-10-17)22(24)25;/h2-13,21,27-28H,14H2,1H3,(H3,24,25)(H,26,29);1H/t21-;/m0./s1.
What are the key properties of (2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(2-hydroxy-4-methoxyphenyl)acetamide;hydrochloride?
(2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(2-hydroxy-4-methoxyphenyl)acetamide;hydrochloride has a molecular weight of 440.93 g/mol, XLogP of 3.58, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(2-hydroxy-4-methoxyphenyl)acetamide;hydrochloride is sourced from PubChem (CID 70280828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).