4-[5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-pyridinyl]-1,4-diazepan-2-one

C23H22Cl2N6O2 — CID 164565855

IUPAC4-[5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-pyridinyl]-1,4-diazepan-2-one
SMILES[H]/N=C(\c1ccc(N2CCCNC(=O)C2)nc1)c1cc(OCc2c(Cl)cncc2Cl)ccc1N
InChIInChI=1S/C23H22Cl2N6O2/c24-18-10-28-11-19(25)17(18)13-33-15-3-4-20(26)16(8-15)23(27)14-2-5-21(30-9-14)31-7-1-6-29-22(32)12-31/h2-5,8-11,27H,1,6-7,12-13,26H2,(H,29,32)/b27-23+
InChIKeyNSHCXURNDRMQST-SLEBQGDGSA-N
MW485.38 g/mol
LogP3.69
Rot. Bonds6

About 4-[5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-pyridinyl]-1,4-diazepan-2-one

4-[5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-pyridinyl]-1,4-diazepan-2-one (PubChem CID 164565855) has the molecular formula C23H22Cl2N6O2 and a molecular weight of 485.38 g/mol. Its IUPAC name is 4-[5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-pyridinyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-pyridinyl]-1,4-diazepan-2-one
PubChem CID164565855
Molecular FormulaC23H22Cl2N6O2
Molecular Weight485.38 g/mol
Exact Mass484.12
IUPAC Name4-[5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-pyridinyl]-1,4-diazepan-2-one
SMILES[H]/N=C(\c1ccc(N2CCCNC(=O)C2)nc1)c1cc(OCc2c(Cl)cncc2Cl)ccc1N
InChIInChI=1S/C23H22Cl2N6O2/c24-18-10-28-11-19(25)17(18)13-33-15-3-4-20(26)16(8-15)23(27)14-2-5-21(30-9-14)31-7-1-6-29-22(32)12-31/h2-5,8-11,27H,1,6-7,12-13,26H2,(H,29,32)/b27-23+
InChIKeyNSHCXURNDRMQST-SLEBQGDGSA-N
XLogP3.69
TPSA117.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.38
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[6-(2,7-diazaspiro[3.5]nonan-2-yl)pyridine-3-carboximidoyl]-4-[(3,5-dichloro-4-pyridinyl)methoxy]aniline
CID 164566173
4-[(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]-2-(6-pyrrolidin-1-ylpyridine-3-carboximidoyl)aniline
CID 164565902
4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[6-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)pyridine-3-carboximidoyl]aniline
CID 164565862
ethyl 2-[5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-pyridinyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 164565870
3-[5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-pyridinyl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 164565886
4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[2-(6-oxo-6λ4-thia-2-azaspiro[3.5]nonan-2-yl)pyrimidine-5-carboximidoyl]aniline
CID 164566104
5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-N-methylpyridin-2-amine;cyclopropanecarbaldehyde
CID 166462417
6-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 166462441
5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-oxo-1H-pyridine-3-carbonitrile
CID 166462316
2-[1-(azetidin-3-yl)pyrazole-4-carboximidoyl]-4-[(3,5-dichloro-4-pyridinyl)methoxy]aniline
CID 164565610
4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[2-(7-methylsulfinyl-2,7-diazaspiro[3.4]octan-2-yl)pyrimidine-5-carboximidoyl]aniline
CID 164565703
4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[6-(4-methylpiperazin-1-yl)pyridine-3-carboximidoyl]aniline
CID 177139646

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-pyridinyl]-1,4-diazepan-2-one?
The IUPAC name of 4-[5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-pyridinyl]-1,4-diazepan-2-one (CID 164565855) is 4-[5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-pyridinyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-pyridinyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-pyridinyl]-1,4-diazepan-2-one is [H]/N=C(\c1ccc(N2CCCNC(=O)C2)nc1)c1cc(OCc2c(Cl)cncc2Cl)ccc1N.
What is the InChIKey of 4-[5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-pyridinyl]-1,4-diazepan-2-one?
The InChIKey is NSHCXURNDRMQST-SLEBQGDGSA-N. The full InChI is InChI=1S/C23H22Cl2N6O2/c24-18-10-28-11-19(25)17(18)13-33-15-3-4-20(26)16(8-15)23(27)14-2-5-21(30-9-14)31-7-1-6-29-22(32)12-31/h2-5,8-11,27H,1,6-7,12-13,26H2,(H,29,32)/b27-23+.
What are the key properties of 4-[5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-pyridinyl]-1,4-diazepan-2-one?
4-[5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-pyridinyl]-1,4-diazepan-2-one has a molecular weight of 485.38 g/mol, XLogP of 3.69, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-pyridinyl]-1,4-diazepan-2-one is sourced from PubChem (CID 164565855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).