N-[(1S)-1-(cyclohexen-1-yl)ethyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide

C16H29N3O — CID 164642320

IUPACN-[(1S)-1-(cyclohexen-1-yl)ethyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide
SMILESC[C@H](NC(=O)CN1CCCN(C)CC1)C1=CCCCC1
InChIInChI=1S/C16H29N3O/c1-14(15-7-4-3-5-8-15)17-16(20)13-19-10-6-9-18(2)11-12-19/h7,14H,3-6,8-13H2,1-2H3,(H,17,20)/t14-/m0/s1
InChIKeyJIOXDKODKQYXIU-AWEZNQCLSA-N
MW279.43 g/mol
LogP1.63
Rot. Bonds4

About N-[(1S)-1-(cyclohexen-1-yl)ethyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide

N-[(1S)-1-(cyclohexen-1-yl)ethyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide (PubChem CID 164642320) has the molecular formula C16H29N3O and a molecular weight of 279.43 g/mol. Its IUPAC name is N-[(1S)-1-(cyclohexen-1-yl)ethyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(cyclohexen-1-yl)ethyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide
PubChem CID164642320
Molecular FormulaC16H29N3O
Molecular Weight279.43 g/mol
Exact Mass279.23
IUPAC NameN-[(1S)-1-(cyclohexen-1-yl)ethyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide
SMILESC[C@H](NC(=O)CN1CCCN(C)CC1)C1=CCCCC1
InChIInChI=1S/C16H29N3O/c1-14(15-7-4-3-5-8-15)17-16(20)13-19-10-6-9-18(2)11-12-19/h7,14H,3-6,8-13H2,1-2H3,(H,17,20)/t14-/m0/s1
InChIKeyJIOXDKODKQYXIU-AWEZNQCLSA-N
XLogP1.63
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(cyclohexen-1-yl)ethyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide?
The IUPAC name of N-[(1S)-1-(cyclohexen-1-yl)ethyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide (CID 164642320) is N-[(1S)-1-(cyclohexen-1-yl)ethyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide.
What is the SMILES notation for N-[(1S)-1-(cyclohexen-1-yl)ethyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide?
The canonical SMILES for N-[(1S)-1-(cyclohexen-1-yl)ethyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide is C[C@H](NC(=O)CN1CCCN(C)CC1)C1=CCCCC1.
What is the InChIKey of N-[(1S)-1-(cyclohexen-1-yl)ethyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide?
The InChIKey is JIOXDKODKQYXIU-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H29N3O/c1-14(15-7-4-3-5-8-15)17-16(20)13-19-10-6-9-18(2)11-12-19/h7,14H,3-6,8-13H2,1-2H3,(H,17,20)/t14-/m0/s1.
What are the key properties of N-[(1S)-1-(cyclohexen-1-yl)ethyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide?
N-[(1S)-1-(cyclohexen-1-yl)ethyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide has a molecular weight of 279.43 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(cyclohexen-1-yl)ethyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide is sourced from PubChem (CID 164642320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).