N-[[4-carbamimidoyl-2-(2-methoxyethylamino)phenyl]methyl]-3,5-dimethoxy-4-methylbenzamide

C21H28N4O4 — CID 11338547

IUPACN-[[4-carbamimidoyl-2-(2-methoxyethylamino)phenyl]methyl]-3,5-dimethoxy-4-methylbenzamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)c2cc(OC)c(C)c(OC)c2)c(NCCOC)c1
InChIInChI=1S/C21H28N4O4/c1-13-18(28-3)10-16(11-19(13)29-4)21(26)25-12-15-6-5-14(20(22)23)9-17(15)24-7-8-27-2/h5-6,9-11,24H,7-8,12H2,1-4H3,(H3,22,23)(H,25,26)
InChIKeyPKRDTXRUQKXAIY-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.28
Rot. Bonds10

About N-[[4-carbamimidoyl-2-(2-methoxyethylamino)phenyl]methyl]-3,5-dimethoxy-4-methylbenzamide

N-[[4-carbamimidoyl-2-(2-methoxyethylamino)phenyl]methyl]-3,5-dimethoxy-4-methylbenzamide (PubChem CID 11338547) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is N-[[4-carbamimidoyl-2-(2-methoxyethylamino)phenyl]methyl]-3,5-dimethoxy-4-methylbenzamide.

Molecular Properties

Compound NameN-[[4-carbamimidoyl-2-(2-methoxyethylamino)phenyl]methyl]-3,5-dimethoxy-4-methylbenzamide
PubChem CID11338547
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC NameN-[[4-carbamimidoyl-2-(2-methoxyethylamino)phenyl]methyl]-3,5-dimethoxy-4-methylbenzamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)c2cc(OC)c(C)c(OC)c2)c(NCCOC)c1
InChIInChI=1S/C21H28N4O4/c1-13-18(28-3)10-16(11-19(13)29-4)21(26)25-12-15-6-5-14(20(22)23)9-17(15)24-7-8-27-2/h5-6,9-11,24H,7-8,12H2,1-4H3,(H3,22,23)(H,25,26)
InChIKeyPKRDTXRUQKXAIY-UHFFFAOYSA-N
XLogP2.28
TPSA118.69 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[5-carbamimidoyl-2-[[(3,5-dimethoxy-4-methylbenzoyl)amino]methyl]phenyl]-(cyclohexylcarbamoyl)-dimethylazanium
CID 69491610
N-[[2-[[2-amino-1-(2-methylphenyl)-2-oxoethyl]-methylamino]-4-carbamimidoylphenyl]methyl]-3,5-dimethoxy-4-methylbenzamide
CID 69490364
N-[[4-carbamimidoyl-2-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]phenyl]methyl]-3,5-dimethoxy-4-methylbenzamide
CID 11213818
N-[[4-carbamimidoyl-2-(2-hydroxyethylamino)phenyl]methyl]-3-chloro-5-hydroxybenzamide
CID 58654086
2-[5-carbamimidoyl-2-[[(3-methylbenzoyl)amino]methyl]anilino]acetic acid
CID 11221492
N-[[4-carbamimidoyl-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]phenyl]methyl]-3,5-dimethoxy-4-methylbenzamide
CID 11191396
N-[[2-(benzylamino)-4-carbamimidoylphenyl]methyl]-3-methylbenzamide
CID 58653887
3-chloro-4-(2-methoxyethylamino)benzenecarboximidamide
CID 63089058
2-[[2-[5-carbamimidoyl-2-[[[3-chloro-5-(2-methoxyethoxy)benzoyl]amino]methyl]phenoxy]acetyl]amino]acetic acid
CID 58653987
N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]benzamide;hydrochloride
CID 69342794
N-[[4-carbamimidoyl-2-[2-(methanesulfonamido)ethoxy]phenyl]methyl]-4-fluoro-3-methylbenzamide
CID 11662561
N-[(4-carbamimidoyl-2-methoxyphenyl)methyl]-2-(cyclopropylamino)acetamide
CID 67676557

Frequently Asked Questions

What is the IUPAC name of N-[[4-carbamimidoyl-2-(2-methoxyethylamino)phenyl]methyl]-3,5-dimethoxy-4-methylbenzamide?
The IUPAC name of N-[[4-carbamimidoyl-2-(2-methoxyethylamino)phenyl]methyl]-3,5-dimethoxy-4-methylbenzamide (CID 11338547) is N-[[4-carbamimidoyl-2-(2-methoxyethylamino)phenyl]methyl]-3,5-dimethoxy-4-methylbenzamide.
What is the SMILES notation for N-[[4-carbamimidoyl-2-(2-methoxyethylamino)phenyl]methyl]-3,5-dimethoxy-4-methylbenzamide?
The canonical SMILES for N-[[4-carbamimidoyl-2-(2-methoxyethylamino)phenyl]methyl]-3,5-dimethoxy-4-methylbenzamide is [H]/N=C(\N)c1ccc(CNC(=O)c2cc(OC)c(C)c(OC)c2)c(NCCOC)c1.
What is the InChIKey of N-[[4-carbamimidoyl-2-(2-methoxyethylamino)phenyl]methyl]-3,5-dimethoxy-4-methylbenzamide?
The InChIKey is PKRDTXRUQKXAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-13-18(28-3)10-16(11-19(13)29-4)21(26)25-12-15-6-5-14(20(22)23)9-17(15)24-7-8-27-2/h5-6,9-11,24H,7-8,12H2,1-4H3,(H3,22,23)(H,25,26).
What are the key properties of N-[[4-carbamimidoyl-2-(2-methoxyethylamino)phenyl]methyl]-3,5-dimethoxy-4-methylbenzamide?
N-[[4-carbamimidoyl-2-(2-methoxyethylamino)phenyl]methyl]-3,5-dimethoxy-4-methylbenzamide has a molecular weight of 400.48 g/mol, XLogP of 2.28, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-carbamimidoyl-2-(2-methoxyethylamino)phenyl]methyl]-3,5-dimethoxy-4-methylbenzamide is sourced from PubChem (CID 11338547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).