N-(4-amino-3-methylphenyl)-N-[[4-carbamimidoyl-2-(pyridin-2-ylmethoxy)phenyl]methyl]acetamide

C23H25N5O2 — CID 69306386

IUPACN-(4-amino-3-methylphenyl)-N-[[4-carbamimidoyl-2-(pyridin-2-ylmethoxy)phenyl]methyl]acetamide
SMILES[H]/N=C(\N)c1ccc(CN(C(C)=O)c2ccc(N)c(C)c2)c(OCc2ccccn2)c1
InChIInChI=1S/C23H25N5O2/c1-15-11-20(8-9-21(15)24)28(16(2)29)13-18-7-6-17(23(25)26)12-22(18)30-14-19-5-3-4-10-27-19/h3-12H,13-14,24H2,1-2H3,(H3,25,26)
InChIKeyHZYUWQWEDVYVEP-UHFFFAOYSA-N
MW403.49 g/mol
LogP3.39
Rot. Bonds7

About N-(4-amino-3-methylphenyl)-N-[[4-carbamimidoyl-2-(pyridin-2-ylmethoxy)phenyl]methyl]acetamide

N-(4-amino-3-methylphenyl)-N-[[4-carbamimidoyl-2-(pyridin-2-ylmethoxy)phenyl]methyl]acetamide (PubChem CID 69306386) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is N-(4-amino-3-methylphenyl)-N-[[4-carbamimidoyl-2-(pyridin-2-ylmethoxy)phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-(4-amino-3-methylphenyl)-N-[[4-carbamimidoyl-2-(pyridin-2-ylmethoxy)phenyl]methyl]acetamide
PubChem CID69306386
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC NameN-(4-amino-3-methylphenyl)-N-[[4-carbamimidoyl-2-(pyridin-2-ylmethoxy)phenyl]methyl]acetamide
SMILES[H]/N=C(\N)c1ccc(CN(C(C)=O)c2ccc(N)c(C)c2)c(OCc2ccccn2)c1
InChIInChI=1S/C23H25N5O2/c1-15-11-20(8-9-21(15)24)28(16(2)29)13-18-7-6-17(23(25)26)12-22(18)30-14-19-5-3-4-10-27-19/h3-12H,13-14,24H2,1-2H3,(H3,25,26)
InChIKeyHZYUWQWEDVYVEP-UHFFFAOYSA-N
XLogP3.39
TPSA118.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-5-(pyridin-2-ylmethoxy)benzenecarboximidamide
CID 103567774
4-[(2-bromophenoxy)methyl]-3-methylbenzenecarboximidamide
CID 114483695
N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-3-chloro-5-hydroxy-N-phenylbenzamide;hydrochloride
CID 69346698
3-fluoro-4-(2-pyridin-2-ylethoxymethyl)benzenecarboximidamide
CID 29006279
4-[[2-[(N-acetyl-3-chloroanilino)methyl]-5-carbamimidoylanilino]methyl]benzamide
CID 69342759
3-methoxy-4-(pyridin-2-ylmethyl)benzoic acid
CID 177288276
2-chloro-6-(pyridin-2-ylmethoxy)benzenecarboximidamide
CID 114323465
4-[(2-methoxy-N-methylanilino)methyl]-3-methylbenzenecarboximidamide
CID 114483505
4-[(N,4-dimethylanilino)methyl]-3-methylbenzenecarboximidamide
CID 114483514
2-[5-carbamimidoyl-2-(methylaminomethyl)phenoxy]-N-methylacetamide
CID 143196886
N-cyclopropyl-3-methyl-N-(2-methylphenyl)-4-(pyridin-2-ylmethoxy)benzamide
CID 141120484
2-fluoro-5-methyl-4-(pyridin-2-ylmethoxy)aniline
CID 146469919

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3-methylphenyl)-N-[[4-carbamimidoyl-2-(pyridin-2-ylmethoxy)phenyl]methyl]acetamide?
The IUPAC name of N-(4-amino-3-methylphenyl)-N-[[4-carbamimidoyl-2-(pyridin-2-ylmethoxy)phenyl]methyl]acetamide (CID 69306386) is N-(4-amino-3-methylphenyl)-N-[[4-carbamimidoyl-2-(pyridin-2-ylmethoxy)phenyl]methyl]acetamide.
What is the SMILES notation for N-(4-amino-3-methylphenyl)-N-[[4-carbamimidoyl-2-(pyridin-2-ylmethoxy)phenyl]methyl]acetamide?
The canonical SMILES for N-(4-amino-3-methylphenyl)-N-[[4-carbamimidoyl-2-(pyridin-2-ylmethoxy)phenyl]methyl]acetamide is [H]/N=C(\N)c1ccc(CN(C(C)=O)c2ccc(N)c(C)c2)c(OCc2ccccn2)c1.
What is the InChIKey of N-(4-amino-3-methylphenyl)-N-[[4-carbamimidoyl-2-(pyridin-2-ylmethoxy)phenyl]methyl]acetamide?
The InChIKey is HZYUWQWEDVYVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-15-11-20(8-9-21(15)24)28(16(2)29)13-18-7-6-17(23(25)26)12-22(18)30-14-19-5-3-4-10-27-19/h3-12H,13-14,24H2,1-2H3,(H3,25,26).
What are the key properties of N-(4-amino-3-methylphenyl)-N-[[4-carbamimidoyl-2-(pyridin-2-ylmethoxy)phenyl]methyl]acetamide?
N-(4-amino-3-methylphenyl)-N-[[4-carbamimidoyl-2-(pyridin-2-ylmethoxy)phenyl]methyl]acetamide has a molecular weight of 403.49 g/mol, XLogP of 3.39, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-3-methylphenyl)-N-[[4-carbamimidoyl-2-(pyridin-2-ylmethoxy)phenyl]methyl]acetamide is sourced from PubChem (CID 69306386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).