(2R)-2-(4-carbamimidoylanilino)-N-(cyclopropylmethyl)-2-(3,4,5-trimethoxyphenyl)acetamide

C22H28N4O4 — CID 57299372

IUPAC(2R)-2-(4-carbamimidoylanilino)-N-(cyclopropylmethyl)-2-(3,4,5-trimethoxyphenyl)acetamide
SMILES[H]/N=C(\N)c1ccc(N[C@@H](C(=O)NCC2CC2)c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C22H28N4O4/c1-28-17-10-15(11-18(29-2)20(17)30-3)19(22(27)25-12-13-4-5-13)26-16-8-6-14(7-9-16)21(23)24/h6-11,13,19,26H,4-5,12H2,1-3H3,(H3,23,24)(H,25,27)/t19-/m1/s1
InChIKeyPCIFAKXQPXQEBI-LJQANCHMSA-N
MW412.49 g/mol
LogP2.68
Rot. Bonds10

About (2R)-2-(4-carbamimidoylanilino)-N-(cyclopropylmethyl)-2-(3,4,5-trimethoxyphenyl)acetamide

(2R)-2-(4-carbamimidoylanilino)-N-(cyclopropylmethyl)-2-(3,4,5-trimethoxyphenyl)acetamide (PubChem CID 57299372) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is (2R)-2-(4-carbamimidoylanilino)-N-(cyclopropylmethyl)-2-(3,4,5-trimethoxyphenyl)acetamide.

Molecular Properties

Compound Name(2R)-2-(4-carbamimidoylanilino)-N-(cyclopropylmethyl)-2-(3,4,5-trimethoxyphenyl)acetamide
PubChem CID57299372
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name(2R)-2-(4-carbamimidoylanilino)-N-(cyclopropylmethyl)-2-(3,4,5-trimethoxyphenyl)acetamide
SMILES[H]/N=C(\N)c1ccc(N[C@@H](C(=O)NCC2CC2)c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C22H28N4O4/c1-28-17-10-15(11-18(29-2)20(17)30-3)19(22(27)25-12-13-4-5-13)26-16-8-6-14(7-9-16)21(23)24/h6-11,13,19,26H,4-5,12H2,1-3H3,(H3,23,24)(H,25,27)/t19-/m1/s1
InChIKeyPCIFAKXQPXQEBI-LJQANCHMSA-N
XLogP2.68
TPSA118.69 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2R)-2-(4-carbamimidoylanilino)-N-(cyclopropylmethyl)-2-(3,4,5-trimethoxyphenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzyl-2-(4-carbamimidoylanilino)-2-(3,4,5-trimethoxyphenyl)acetamide;hydrochloride
CID 23283614
(2R)-2-(4-carbamimidoylanilino)-N-[(3,4-dimethoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)acetamide;hydrochloride
CID 70004631
(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
(Z)-[amino-[4-[[2-(benzylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]amino]phenyl]methylidene]carbamic acid
CID 23283591
(2R)-N-benzhydryl-2-(4-carbamimidoylanilino)-2-(3,4-dimethoxyphenyl)acetamide;hydrochloride
CID 70003228
acetic acid;(2R)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-phenylethyl)acetamide
CID 70282213
(2R)-N-[[(2R)-oxolan-2-yl]methyl]-2-[4-[[(2S)-oxolan-2-yl]methylsulfamoyl]anilino]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 98100739
N-benzyl-2-(4-carbamimidoylanilino)-2-(3-methoxy-5-phenylmethoxyphenyl)acetamide
CID 23283308
2-(4-carbamimidoylanilino)-2-(4,5-dimethoxy-2-methylphenyl)acetate;hydrochloride
CID 22039403
N-benzyl-2-(4-carbamimidoylanilino)-2-(3-methoxy-5-phenylmethoxyphenyl)acetamide;hydrochloride
CID 23283307
acetic acid;(2S)-2-[[(2S)-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxyphenyl)acetyl]amino]-2-phenylacetic acid
CID 70280861

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-carbamimidoylanilino)-N-(cyclopropylmethyl)-2-(3,4,5-trimethoxyphenyl)acetamide?
The IUPAC name of (2R)-2-(4-carbamimidoylanilino)-N-(cyclopropylmethyl)-2-(3,4,5-trimethoxyphenyl)acetamide (CID 57299372) is (2R)-2-(4-carbamimidoylanilino)-N-(cyclopropylmethyl)-2-(3,4,5-trimethoxyphenyl)acetamide.
What is the SMILES notation for (2R)-2-(4-carbamimidoylanilino)-N-(cyclopropylmethyl)-2-(3,4,5-trimethoxyphenyl)acetamide?
The canonical SMILES for (2R)-2-(4-carbamimidoylanilino)-N-(cyclopropylmethyl)-2-(3,4,5-trimethoxyphenyl)acetamide is [H]/N=C(\N)c1ccc(N[C@@H](C(=O)NCC2CC2)c2cc(OC)c(OC)c(OC)c2)cc1.
What is the InChIKey of (2R)-2-(4-carbamimidoylanilino)-N-(cyclopropylmethyl)-2-(3,4,5-trimethoxyphenyl)acetamide?
The InChIKey is PCIFAKXQPXQEBI-LJQANCHMSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-28-17-10-15(11-18(29-2)20(17)30-3)19(22(27)25-12-13-4-5-13)26-16-8-6-14(7-9-16)21(23)24/h6-11,13,19,26H,4-5,12H2,1-3H3,(H3,23,24)(H,25,27)/t19-/m1/s1.
What are the key properties of (2R)-2-(4-carbamimidoylanilino)-N-(cyclopropylmethyl)-2-(3,4,5-trimethoxyphenyl)acetamide?
(2R)-2-(4-carbamimidoylanilino)-N-(cyclopropylmethyl)-2-(3,4,5-trimethoxyphenyl)acetamide has a molecular weight of 412.49 g/mol, XLogP of 2.68, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-carbamimidoylanilino)-N-(cyclopropylmethyl)-2-(3,4,5-trimethoxyphenyl)acetamide is sourced from PubChem (CID 57299372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).