N-(5-chloro-2,4-dimethoxyphenyl)-2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]acetamide

C22H34ClN3O3 — CID 55864288

IUPACN-(5-chloro-2,4-dimethoxyphenyl)-2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]acetamide
SMILESCOc1cc(OC)c(NC(=O)CN2CCCN(CC3CCCCC3)CC2)cc1Cl
InChIInChI=1S/C22H34ClN3O3/c1-28-20-14-21(29-2)19(13-18(20)23)24-22(27)16-26-10-6-9-25(11-12-26)15-17-7-4-3-5-8-17/h13-14,17H,3-12,15-16H2,1-2H3,(H,24,27)
InChIKeyUTXZXXKTNRXWPP-UHFFFAOYSA-N
MW423.99 g/mol
LogP3.88
Rot. Bonds7

About N-(5-chloro-2,4-dimethoxyphenyl)-2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]acetamide

N-(5-chloro-2,4-dimethoxyphenyl)-2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]acetamide (PubChem CID 55864288) has the molecular formula C22H34ClN3O3 and a molecular weight of 423.99 g/mol. Its IUPAC name is N-(5-chloro-2,4-dimethoxyphenyl)-2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-2,4-dimethoxyphenyl)-2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]acetamide
PubChem CID55864288
Molecular FormulaC22H34ClN3O3
Molecular Weight423.99 g/mol
Exact Mass423.23
IUPAC NameN-(5-chloro-2,4-dimethoxyphenyl)-2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]acetamide
SMILESCOc1cc(OC)c(NC(=O)CN2CCCN(CC3CCCCC3)CC2)cc1Cl
InChIInChI=1S/C22H34ClN3O3/c1-28-20-14-21(29-2)19(13-18(20)23)24-22(27)16-26-10-6-9-25(11-12-26)15-17-7-4-3-5-8-17/h13-14,17H,3-12,15-16H2,1-2H3,(H,24,27)
InChIKeyUTXZXXKTNRXWPP-UHFFFAOYSA-N
XLogP3.88
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.99
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-2-[4-(cyclohexylmethyl)piperazin-1-yl]acetamide
CID 60563453
2-(azepan-1-yl)-N-(4-chloro-2,5-dimethoxyphenyl)acetamide
CID 6469154
N-(4-chloro-2,5-dimethoxyphenyl)-2-(4-cyclopentylpiperazin-1-yl)acetamide
CID 34424370
N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-(methylamino)piperidin-1-yl]acetamide
CID 119919693
N-(5-chloro-2,4-dimethoxyphenyl)-2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetamide
CID 55850200
2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-N-(3-methoxyphenyl)acetamide
CID 55864033
2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-N-(2-ethoxyphenyl)acetamide
CID 55864159
N-(4-chloro-2,5-dimethoxyphenyl)-2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetamide
CID 24617573
N-(4-chloro-2,5-dimethoxyphenyl)-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetamide
CID 17378547
2-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-N-(5-chloro-2,4-dimethoxyphenyl)acetamide
CID 136582407
N-(5-chloro-2,4-dimethoxyphenyl)-2-[4-(2-fluorobenzoyl)piperazin-1-yl]acetamide
CID 24674491
N-(5-chloro-2,4-dimethoxyphenyl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetamide
CID 37405379

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]acetamide (CID 55864288) is N-(5-chloro-2,4-dimethoxyphenyl)-2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-(5-chloro-2,4-dimethoxyphenyl)-2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-(5-chloro-2,4-dimethoxyphenyl)-2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]acetamide is COc1cc(OC)c(NC(=O)CN2CCCN(CC3CCCCC3)CC2)cc1Cl.
What is the InChIKey of N-(5-chloro-2,4-dimethoxyphenyl)-2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]acetamide?
The InChIKey is UTXZXXKTNRXWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34ClN3O3/c1-28-20-14-21(29-2)19(13-18(20)23)24-22(27)16-26-10-6-9-25(11-12-26)15-17-7-4-3-5-8-17/h13-14,17H,3-12,15-16H2,1-2H3,(H,24,27).
What are the key properties of N-(5-chloro-2,4-dimethoxyphenyl)-2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]acetamide?
N-(5-chloro-2,4-dimethoxyphenyl)-2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]acetamide has a molecular weight of 423.99 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2,4-dimethoxyphenyl)-2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 55864288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).