3-[4-amino-5-carbamimidoyl-6-(4-phenoxyphenyl)-3-pyridinyl]-N,N-dimethylbenzamide

C27H25N5O2 — CID 129083554

IUPAC3-[4-amino-5-carbamimidoyl-6-(4-phenoxyphenyl)-3-pyridinyl]-N,N-dimethylbenzamide
SMILES[H]/N=C(\N)c1c(-c2ccc(Oc3ccccc3)cc2)ncc(-c2cccc(C(=O)N(C)C)c2)c1N
InChIInChI=1S/C27H25N5O2/c1-32(2)27(33)19-8-6-7-18(15-19)22-16-31-25(23(24(22)28)26(29)30)17-11-13-21(14-12-17)34-20-9-4-3-5-10-20/h3-16H,1-2H3,(H2,28,31)(H3,29,30)
InChIKeyYDOGGARCXLMCSP-UHFFFAOYSA-N
MW451.53 g/mol
LogP4.78
Rot. Bonds6

About 3-[4-amino-5-carbamimidoyl-6-(4-phenoxyphenyl)-3-pyridinyl]-N,N-dimethylbenzamide

3-[4-amino-5-carbamimidoyl-6-(4-phenoxyphenyl)-3-pyridinyl]-N,N-dimethylbenzamide (PubChem CID 129083554) has the molecular formula C27H25N5O2 and a molecular weight of 451.53 g/mol. Its IUPAC name is 3-[4-amino-5-carbamimidoyl-6-(4-phenoxyphenyl)-3-pyridinyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[4-amino-5-carbamimidoyl-6-(4-phenoxyphenyl)-3-pyridinyl]-N,N-dimethylbenzamide
PubChem CID129083554
Molecular FormulaC27H25N5O2
Molecular Weight451.53 g/mol
Exact Mass451.20
IUPAC Name3-[4-amino-5-carbamimidoyl-6-(4-phenoxyphenyl)-3-pyridinyl]-N,N-dimethylbenzamide
SMILES[H]/N=C(\N)c1c(-c2ccc(Oc3ccccc3)cc2)ncc(-c2cccc(C(=O)N(C)C)c2)c1N
InChIInChI=1S/C27H25N5O2/c1-32(2)27(33)19-8-6-7-18(15-19)22-16-31-25(23(24(22)28)26(29)30)17-11-13-21(14-12-17)34-20-9-4-3-5-10-20/h3-16H,1-2H3,(H2,28,31)(H3,29,30)
InChIKeyYDOGGARCXLMCSP-UHFFFAOYSA-N
XLogP4.78
TPSA118.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

3-amino-2-[3-(dimethylamino)phenyl]-5-(4-phenoxyphenyl)pyridine-4-carboximidamide
CID 129083600
3-amino-5-(4-phenoxyphenyl)-2-(4-phenylphenyl)pyridine-4-carboximidamide
CID 129083484
3-amino-2-(4-methoxyphenyl)-5-(4-phenoxyphenyl)pyridine-4-carboximidamide
CID 129083599
3-amino-2-(3-formylphenyl)-5-(4-phenoxyphenyl)pyridine-4-carboximidamide
CID 129083361
3-amino-2-(3,4-dimethoxyphenyl)-5-(4-phenoxyphenyl)pyridine-4-carboximidamide
CID 129083525
3-amino-5-(4-phenoxyphenyl)-2-[3-(trifluoromethoxy)phenyl]pyridine-4-carboximidamide
CID 129083343
5-amino-2,3-bis(4-phenoxyphenyl)pyridine-4-carboximidamide
CID 129083615
3-amino-2-(1,3-benzodioxol-5-yl)-5-(4-phenoxyphenyl)pyridine-4-carboximidamide
CID 129083606
4-amino-6-chloro-5-methyl-2-(4-phenoxyphenyl)pyridine-3-carboximidamide
CID 129083523
4-amino-2,6-bis(4-phenoxyphenyl)pyridine-3-carboximidamide
CID 129083628
2-amino-4-(4-phenoxyphenyl)pyridine-3-carboximidamide
CID 129065717
2-amino-6-(3-formylphenyl)-4-(4-phenoxyphenyl)pyridine-3-carboximidamide
CID 129065794

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-5-carbamimidoyl-6-(4-phenoxyphenyl)-3-pyridinyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[4-amino-5-carbamimidoyl-6-(4-phenoxyphenyl)-3-pyridinyl]-N,N-dimethylbenzamide (CID 129083554) is 3-[4-amino-5-carbamimidoyl-6-(4-phenoxyphenyl)-3-pyridinyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[4-amino-5-carbamimidoyl-6-(4-phenoxyphenyl)-3-pyridinyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[4-amino-5-carbamimidoyl-6-(4-phenoxyphenyl)-3-pyridinyl]-N,N-dimethylbenzamide is [H]/N=C(\N)c1c(-c2ccc(Oc3ccccc3)cc2)ncc(-c2cccc(C(=O)N(C)C)c2)c1N.
What is the InChIKey of 3-[4-amino-5-carbamimidoyl-6-(4-phenoxyphenyl)-3-pyridinyl]-N,N-dimethylbenzamide?
The InChIKey is YDOGGARCXLMCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O2/c1-32(2)27(33)19-8-6-7-18(15-19)22-16-31-25(23(24(22)28)26(29)30)17-11-13-21(14-12-17)34-20-9-4-3-5-10-20/h3-16H,1-2H3,(H2,28,31)(H3,29,30).
What are the key properties of 3-[4-amino-5-carbamimidoyl-6-(4-phenoxyphenyl)-3-pyridinyl]-N,N-dimethylbenzamide?
3-[4-amino-5-carbamimidoyl-6-(4-phenoxyphenyl)-3-pyridinyl]-N,N-dimethylbenzamide has a molecular weight of 451.53 g/mol, XLogP of 4.78, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-5-carbamimidoyl-6-(4-phenoxyphenyl)-3-pyridinyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 129083554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).