(2S)-2-cycloheptyl-2-[[2-(ethylamino)acetyl]amino]-N-methylacetamide;ethene;molecular hydrogen;hydrate

C16H39N3O3 — CID 143783016

IUPAC(2S)-2-cycloheptyl-2-[[2-(ethylamino)acetyl]amino]-N-methylacetamide;ethene;molecular hydrogen;hydrate
SMILESC=C.CCNCC(=O)N[C@H](C(=O)NC)C1CCCCCC1.O.[H][H].[H][H].[H][H]
InChIInChI=1S/C14H27N3O2.C2H4.H2O.3H2/c1-3-16-10-12(18)17-13(14(19)15-2)11-8-6-4-5-7-9-11;1-2;;;;/h11,13,16H,3-10H2,1-2H3,(H,15,19)(H,17,18);1-2H2;1H2;3*1H/t13-;;;;;/m0...../s1
InChIKeyKUOCNEPZDCJBJQ-VFZNITTPSA-N
MW321.51 g/mol
LogP1.51
Rot. Bonds6

About (2S)-2-cycloheptyl-2-[[2-(ethylamino)acetyl]amino]-N-methylacetamide;ethene;molecular hydrogen;hydrate

(2S)-2-cycloheptyl-2-[[2-(ethylamino)acetyl]amino]-N-methylacetamide;ethene;molecular hydrogen;hydrate (PubChem CID 143783016) has the molecular formula C16H39N3O3 and a molecular weight of 321.51 g/mol. Its IUPAC name is (2S)-2-cycloheptyl-2-[[2-(ethylamino)acetyl]amino]-N-methylacetamide;ethene;molecular hydrogen;hydrate.

Molecular Properties

Compound Name(2S)-2-cycloheptyl-2-[[2-(ethylamino)acetyl]amino]-N-methylacetamide;ethene;molecular hydrogen;hydrate
PubChem CID143783016
Molecular FormulaC16H39N3O3
Molecular Weight321.51 g/mol
Exact Mass321.30
IUPAC Name(2S)-2-cycloheptyl-2-[[2-(ethylamino)acetyl]amino]-N-methylacetamide;ethene;molecular hydrogen;hydrate
SMILESC=C.CCNCC(=O)N[C@H](C(=O)NC)C1CCCCCC1.O.[H][H].[H][H].[H][H]
InChIInChI=1S/C14H27N3O2.C2H4.H2O.3H2/c1-3-16-10-12(18)17-13(14(19)15-2)11-8-6-4-5-7-9-11;1-2;;;;/h11,13,16H,3-10H2,1-2H3,(H,15,19)(H,17,18);1-2H2;1H2;3*1H/t13-;;;;;/m0...../s1
InChIKeyKUOCNEPZDCJBJQ-VFZNITTPSA-N
XLogP1.51
TPSA101.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.51
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-bromoethenoxy)-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]prop-2-enamide
CID 143994926
(2S)-2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetamide
CID 90253995
N-[(1S)-1-cycloheptylethyl]-2-(propylamino)acetamide
CID 81393460
2-amino-2-cyclohexyl-N-methylacetamide
CID 66931955
2-cyclohexyl-N-methylbutanamide;hydrochloride
CID 174608918
2-acetamido-2-cyclopentyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]acetamide
CID 134026215
2-amino-2-cyclohexyl-N-methylacetamide;hydrochloride
CID 66985507
2-cyclohexyl-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]acetic acid
CID 61199133
2-[[2-(cyclopentylamino)acetyl]amino]-N-methylpropanamide
CID 61467728
N-(1-cyclohexyl-2-oxoethyl)-2-(methylamino)acetamide
CID 143623546
1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]pyrrolidine-2-carboxamide
CID 91430942
1-cyclohexyl-1-(ethylamino)propan-2-one
CID 123716073

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cycloheptyl-2-[[2-(ethylamino)acetyl]amino]-N-methylacetamide;ethene;molecular hydrogen;hydrate?
The IUPAC name of (2S)-2-cycloheptyl-2-[[2-(ethylamino)acetyl]amino]-N-methylacetamide;ethene;molecular hydrogen;hydrate (CID 143783016) is (2S)-2-cycloheptyl-2-[[2-(ethylamino)acetyl]amino]-N-methylacetamide;ethene;molecular hydrogen;hydrate.
What is the SMILES notation for (2S)-2-cycloheptyl-2-[[2-(ethylamino)acetyl]amino]-N-methylacetamide;ethene;molecular hydrogen;hydrate?
The canonical SMILES for (2S)-2-cycloheptyl-2-[[2-(ethylamino)acetyl]amino]-N-methylacetamide;ethene;molecular hydrogen;hydrate is C=C.CCNCC(=O)N[C@H](C(=O)NC)C1CCCCCC1.O.[H][H].[H][H].[H][H].
What is the InChIKey of (2S)-2-cycloheptyl-2-[[2-(ethylamino)acetyl]amino]-N-methylacetamide;ethene;molecular hydrogen;hydrate?
The InChIKey is KUOCNEPZDCJBJQ-VFZNITTPSA-N. The full InChI is InChI=1S/C14H27N3O2.C2H4.H2O.3H2/c1-3-16-10-12(18)17-13(14(19)15-2)11-8-6-4-5-7-9-11;1-2;;;;/h11,13,16H,3-10H2,1-2H3,(H,15,19)(H,17,18);1-2H2;1H2;3*1H/t13-;;;;;/m0...../s1.
What are the key properties of (2S)-2-cycloheptyl-2-[[2-(ethylamino)acetyl]amino]-N-methylacetamide;ethene;molecular hydrogen;hydrate?
(2S)-2-cycloheptyl-2-[[2-(ethylamino)acetyl]amino]-N-methylacetamide;ethene;molecular hydrogen;hydrate has a molecular weight of 321.51 g/mol, XLogP of 1.51, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cycloheptyl-2-[[2-(ethylamino)acetyl]amino]-N-methylacetamide;ethene;molecular hydrogen;hydrate is sourced from PubChem (CID 143783016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).