2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-N-[3-[methylsulfonyl(propan-2-yl)amino]propyl]acetamide

C21H42N4O3S — CID 78903264

IUPAC2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-N-[3-[methylsulfonyl(propan-2-yl)amino]propyl]acetamide
SMILESCC(C)N(CCCNC(=O)CN1CCCN(CC2CCCCC2)CC1)S(C)(=O)=O
InChIInChI=1S/C21H42N4O3S/c1-19(2)25(29(3,27)28)14-7-11-22-21(26)18-24-13-8-12-23(15-16-24)17-20-9-5-4-6-10-20/h19-20H,4-18H2,1-3H3,(H,22,26)
InChIKeyPKFFTPNTOTYOPE-UHFFFAOYSA-N
MW430.66 g/mol
LogP1.75
Rot. Bonds10

About 2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-N-[3-[methylsulfonyl(propan-2-yl)amino]propyl]acetamide

2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-N-[3-[methylsulfonyl(propan-2-yl)amino]propyl]acetamide (PubChem CID 78903264) has the molecular formula C21H42N4O3S and a molecular weight of 430.66 g/mol. Its IUPAC name is 2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-N-[3-[methylsulfonyl(propan-2-yl)amino]propyl]acetamide.

Molecular Properties

Compound Name2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-N-[3-[methylsulfonyl(propan-2-yl)amino]propyl]acetamide
PubChem CID78903264
Molecular FormulaC21H42N4O3S
Molecular Weight430.66 g/mol
Exact Mass430.30
IUPAC Name2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-N-[3-[methylsulfonyl(propan-2-yl)amino]propyl]acetamide
SMILESCC(C)N(CCCNC(=O)CN1CCCN(CC2CCCCC2)CC1)S(C)(=O)=O
InChIInChI=1S/C21H42N4O3S/c1-19(2)25(29(3,27)28)14-7-11-22-21(26)18-24-13-8-12-23(15-16-24)17-20-9-5-4-6-10-20/h19-20H,4-18H2,1-3H3,(H,22,26)
InChIKeyPKFFTPNTOTYOPE-UHFFFAOYSA-N
XLogP1.75
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.66
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[4-(2-cyclohexylacetyl)piperazin-1-yl]methyl]piperidin-1-yl]-N-[2-[methyl(propan-2-yl)amino]ethyl]acetamide
CID 176577064
N-[2-[di(propan-2-yl)amino]ethyl]-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]acetamide
CID 177119152
N-(2-aminoethyl)-2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]acetamide
CID 63010167
N-(2-hydroxyethyl)-2-[4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]acetamide;molecular hydrogen
CID 177062205
ethane;2-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-N-[2-(propan-2-ylamino)ethyl]acetamide
CID 176578435
N-[2-[ethyl(propan-2-yl)amino]ethyl]-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]acetamide
CID 176577653
2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]acetic acid
CID 62824701
molecular hydrogen;N-[2-(propan-2-ylamino)ethyl]-2-[4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]acetamide
CID 176577501
ethane;N-[2-[methyl(propan-2-yl)amino]ethyl]-2-[4-[(1-propanoylpiperidin-4-yl)methyl]piperazin-1-yl]acetamide;propane
CID 176577196
2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
CID 55865936
2-(4-aminopiperidin-1-yl)-N-[4-[methyl(propan-2-yl)amino]butyl]acetamide
CID 79328181
molecular hydrogen;N-[2-(propan-2-ylamino)ethyl]-2-[4-[(1-propylpiperidin-4-yl)methyl]piperazin-1-yl]acetamide
CID 176576139

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-N-[3-[methylsulfonyl(propan-2-yl)amino]propyl]acetamide?
The IUPAC name of 2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-N-[3-[methylsulfonyl(propan-2-yl)amino]propyl]acetamide (CID 78903264) is 2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-N-[3-[methylsulfonyl(propan-2-yl)amino]propyl]acetamide.
What is the SMILES notation for 2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-N-[3-[methylsulfonyl(propan-2-yl)amino]propyl]acetamide?
The canonical SMILES for 2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-N-[3-[methylsulfonyl(propan-2-yl)amino]propyl]acetamide is CC(C)N(CCCNC(=O)CN1CCCN(CC2CCCCC2)CC1)S(C)(=O)=O.
What is the InChIKey of 2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-N-[3-[methylsulfonyl(propan-2-yl)amino]propyl]acetamide?
The InChIKey is PKFFTPNTOTYOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N4O3S/c1-19(2)25(29(3,27)28)14-7-11-22-21(26)18-24-13-8-12-23(15-16-24)17-20-9-5-4-6-10-20/h19-20H,4-18H2,1-3H3,(H,22,26).
What are the key properties of 2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-N-[3-[methylsulfonyl(propan-2-yl)amino]propyl]acetamide?
2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-N-[3-[methylsulfonyl(propan-2-yl)amino]propyl]acetamide has a molecular weight of 430.66 g/mol, XLogP of 1.75, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-N-[3-[methylsulfonyl(propan-2-yl)amino]propyl]acetamide is sourced from PubChem (CID 78903264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).