N-[(4-chloro-3-methylphenyl)methyl]-3-ethoxy-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide

C22H25ClN4O2 — CID 146455921

IUPACN-[(4-chloro-3-methylphenyl)methyl]-3-ethoxy-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide
SMILES[H]/N=c1\n(C)ccn1Cc1cc(OCC)cc(C(=O)NCc2ccc(Cl)c(C)c2)c1
InChIInChI=1S/C22H25ClN4O2/c1-4-29-19-11-17(14-27-8-7-26(3)22(27)24)10-18(12-19)21(28)25-13-16-5-6-20(23)15(2)9-16/h5-12,24H,4,13-14H2,1-3H3,(H,25,28)/b24-22+
InChIKeySPWRKNPIYYHHOE-ZNTNEXAZSA-N
MW412.92 g/mol
LogP3.64
Rot. Bonds7

About N-[(4-chloro-3-methylphenyl)methyl]-3-ethoxy-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide

N-[(4-chloro-3-methylphenyl)methyl]-3-ethoxy-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide (PubChem CID 146455921) has the molecular formula C22H25ClN4O2 and a molecular weight of 412.92 g/mol. Its IUPAC name is N-[(4-chloro-3-methylphenyl)methyl]-3-ethoxy-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[(4-chloro-3-methylphenyl)methyl]-3-ethoxy-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide
PubChem CID146455921
Molecular FormulaC22H25ClN4O2
Molecular Weight412.92 g/mol
Exact Mass412.17
IUPAC NameN-[(4-chloro-3-methylphenyl)methyl]-3-ethoxy-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide
SMILES[H]/N=c1\n(C)ccn1Cc1cc(OCC)cc(C(=O)NCc2ccc(Cl)c(C)c2)c1
InChIInChI=1S/C22H25ClN4O2/c1-4-29-19-11-17(14-27-8-7-26(3)22(27)24)10-18(12-19)21(28)25-13-16-5-6-20(23)15(2)9-16/h5-12,24H,4,13-14H2,1-3H3,(H,25,28)/b24-22+
InChIKeySPWRKNPIYYHHOE-ZNTNEXAZSA-N
XLogP3.64
TPSA72.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-methylphenyl)methyl]-3-ethoxy-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?
The IUPAC name of N-[(4-chloro-3-methylphenyl)methyl]-3-ethoxy-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide (CID 146455921) is N-[(4-chloro-3-methylphenyl)methyl]-3-ethoxy-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide.
What is the SMILES notation for N-[(4-chloro-3-methylphenyl)methyl]-3-ethoxy-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?
The canonical SMILES for N-[(4-chloro-3-methylphenyl)methyl]-3-ethoxy-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide is [H]/N=c1\n(C)ccn1Cc1cc(OCC)cc(C(=O)NCc2ccc(Cl)c(C)c2)c1.
What is the InChIKey of N-[(4-chloro-3-methylphenyl)methyl]-3-ethoxy-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?
The InChIKey is SPWRKNPIYYHHOE-ZNTNEXAZSA-N. The full InChI is InChI=1S/C22H25ClN4O2/c1-4-29-19-11-17(14-27-8-7-26(3)22(27)24)10-18(12-19)21(28)25-13-16-5-6-20(23)15(2)9-16/h5-12,24H,4,13-14H2,1-3H3,(H,25,28)/b24-22+.
What are the key properties of N-[(4-chloro-3-methylphenyl)methyl]-3-ethoxy-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?
N-[(4-chloro-3-methylphenyl)methyl]-3-ethoxy-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide has a molecular weight of 412.92 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-methylphenyl)methyl]-3-ethoxy-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide is sourced from PubChem (CID 146455921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).