(2R)-2-(4-carbamimidoylanilino)-N-[(3,4-dimethoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)acetamide;hydrochloride

C27H33ClN4O6 — CID 70004631

IUPAC(2R)-2-(4-carbamimidoylanilino)-N-[(3,4-dimethoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)acetamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(N[C@@H](C(=O)NCc2ccc(OC)c(OC)c2)c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C27H32N4O6.ClH/c1-33-20-11-6-16(12-21(20)34-2)15-30-27(32)24(31-19-9-7-17(8-10-19)26(28)29)18-13-22(35-3)25(37-5)23(14-18)36-4;/h6-14,24,31H,15H2,1-5H3,(H3,28,29)(H,30,32);1H/t24-;/m1./s1
InChIKeySRLXGMGLHSTNAU-GJFSDDNBSA-N
MW545.04 g/mol
LogP3.91
Rot. Bonds12

About (2R)-2-(4-carbamimidoylanilino)-N-[(3,4-dimethoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)acetamide;hydrochloride

(2R)-2-(4-carbamimidoylanilino)-N-[(3,4-dimethoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)acetamide;hydrochloride (PubChem CID 70004631) has the molecular formula C27H33ClN4O6 and a molecular weight of 545.04 g/mol. Its IUPAC name is (2R)-2-(4-carbamimidoylanilino)-N-[(3,4-dimethoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)acetamide;hydrochloride.

Molecular Properties

Compound Name(2R)-2-(4-carbamimidoylanilino)-N-[(3,4-dimethoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)acetamide;hydrochloride
PubChem CID70004631
Molecular FormulaC27H33ClN4O6
Molecular Weight545.04 g/mol
Exact Mass544.21
IUPAC Name(2R)-2-(4-carbamimidoylanilino)-N-[(3,4-dimethoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)acetamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(N[C@@H](C(=O)NCc2ccc(OC)c(OC)c2)c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C27H32N4O6.ClH/c1-33-20-11-6-16(12-21(20)34-2)15-30-27(32)24(31-19-9-7-17(8-10-19)26(28)29)18-13-22(35-3)25(37-5)23(14-18)36-4;/h6-14,24,31H,15H2,1-5H3,(H3,28,29)(H,30,32);1H/t24-;/m1./s1
InChIKeySRLXGMGLHSTNAU-GJFSDDNBSA-N
XLogP3.91
TPSA137.15 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.04
LogP ≤ 53.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

N-benzyl-2-(4-carbamimidoylanilino)-2-(3,4,5-trimethoxyphenyl)acetamide;hydrochloride
CID 23283614
(2R)-2-(4-carbamimidoylanilino)-N-(cyclopropylmethyl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 57299372
(2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxy-4-nitrophenyl)acetamide;hydrochloride
CID 70282332
N-benzyl-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxyphenyl)acetamide
CID 23283482
acetic acid;N-benzyl-2-(4-carbamimidoylanilino)-2-[3-methoxy-4-[(4-phenylphenyl)methoxy]phenyl]acetamide
CID 70282706
(Z)-[amino-[4-[[2-(benzylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]amino]phenyl]methylidene]carbamic acid
CID 23283591
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
(2R)-N-benzhydryl-2-(4-carbamimidoylanilino)-2-(3,4-dimethoxyphenyl)acetamide;hydrochloride
CID 70003228
(2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetamide;hydrochloride
CID 70280999
(2R)-N-benzyl-2-(4-carbamimidoylanilino)-2-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]acetamide
CID 70003659
(2S)-N-benzyl-2-[3,5-bis(phenylmethoxy)phenyl]-2-(4-carbamimidoylanilino)acetamide;hydrochloride
CID 70280303

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-carbamimidoylanilino)-N-[(3,4-dimethoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)acetamide;hydrochloride?
The IUPAC name of (2R)-2-(4-carbamimidoylanilino)-N-[(3,4-dimethoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)acetamide;hydrochloride (CID 70004631) is (2R)-2-(4-carbamimidoylanilino)-N-[(3,4-dimethoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)acetamide;hydrochloride.
What is the SMILES notation for (2R)-2-(4-carbamimidoylanilino)-N-[(3,4-dimethoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)acetamide;hydrochloride?
The canonical SMILES for (2R)-2-(4-carbamimidoylanilino)-N-[(3,4-dimethoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)acetamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(N[C@@H](C(=O)NCc2ccc(OC)c(OC)c2)c2cc(OC)c(OC)c(OC)c2)cc1.
What is the InChIKey of (2R)-2-(4-carbamimidoylanilino)-N-[(3,4-dimethoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)acetamide;hydrochloride?
The InChIKey is SRLXGMGLHSTNAU-GJFSDDNBSA-N. The full InChI is InChI=1S/C27H32N4O6.ClH/c1-33-20-11-6-16(12-21(20)34-2)15-30-27(32)24(31-19-9-7-17(8-10-19)26(28)29)18-13-22(35-3)25(37-5)23(14-18)36-4;/h6-14,24,31H,15H2,1-5H3,(H3,28,29)(H,30,32);1H/t24-;/m1./s1.
What are the key properties of (2R)-2-(4-carbamimidoylanilino)-N-[(3,4-dimethoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)acetamide;hydrochloride?
(2R)-2-(4-carbamimidoylanilino)-N-[(3,4-dimethoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)acetamide;hydrochloride has a molecular weight of 545.04 g/mol, XLogP of 3.91, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-carbamimidoylanilino)-N-[(3,4-dimethoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)acetamide;hydrochloride is sourced from PubChem (CID 70004631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).