2-[(1S,4S,5S)-4-[(ethylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide

C19H35N3O3 — CID 38027650

IUPAC2-[(1S,4S,5S)-4-[(ethylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide
SMILESCCNC(=O)NC[C@@H]1C=C(C)[C@H](CC(=O)NCCOC)C[C@H]1C(C)C
InChIInChI=1S/C19H35N3O3/c1-6-20-19(24)22-12-16-9-14(4)15(10-17(16)13(2)3)11-18(23)21-7-8-25-5/h9,13,15-17H,6-8,10-12H2,1-5H3,(H,21,23)(H2,20,22,24)/t15-,16-,17-/m0/s1
InChIKeyDJINKBMUFDHASD-ULQDDVLXSA-N
MW353.51 g/mol
LogP2.31
Rot. Bonds9

About 2-[(1S,4S,5S)-4-[(ethylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide

2-[(1S,4S,5S)-4-[(ethylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 38027650) has the molecular formula C19H35N3O3 and a molecular weight of 353.51 g/mol. Its IUPAC name is 2-[(1S,4S,5S)-4-[(ethylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[(1S,4S,5S)-4-[(ethylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide
PubChem CID38027650
Molecular FormulaC19H35N3O3
Molecular Weight353.51 g/mol
Exact Mass353.27
IUPAC Name2-[(1S,4S,5S)-4-[(ethylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide
SMILESCCNC(=O)NC[C@@H]1C=C(C)[C@H](CC(=O)NCCOC)C[C@H]1C(C)C
InChIInChI=1S/C19H35N3O3/c1-6-20-19(24)22-12-16-9-14(4)15(10-17(16)13(2)3)11-18(23)21-7-8-25-5/h9,13,15-17H,6-8,10-12H2,1-5H3,(H,21,23)(H2,20,22,24)/t15-,16-,17-/m0/s1
InChIKeyDJINKBMUFDHASD-ULQDDVLXSA-N
XLogP2.31
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S,5S)-4-[(ethylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[(1S,4S,5S)-4-[(ethylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide (CID 38027650) is 2-[(1S,4S,5S)-4-[(ethylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[(1S,4S,5S)-4-[(ethylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[(1S,4S,5S)-4-[(ethylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide is CCNC(=O)NC[C@@H]1C=C(C)[C@H](CC(=O)NCCOC)C[C@H]1C(C)C.
What is the InChIKey of 2-[(1S,4S,5S)-4-[(ethylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide?
The InChIKey is DJINKBMUFDHASD-ULQDDVLXSA-N. The full InChI is InChI=1S/C19H35N3O3/c1-6-20-19(24)22-12-16-9-14(4)15(10-17(16)13(2)3)11-18(23)21-7-8-25-5/h9,13,15-17H,6-8,10-12H2,1-5H3,(H,21,23)(H2,20,22,24)/t15-,16-,17-/m0/s1.
What are the key properties of 2-[(1S,4S,5S)-4-[(ethylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide?
2-[(1S,4S,5S)-4-[(ethylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 353.51 g/mol, XLogP of 2.31, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4S,5S)-4-[(ethylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 38027650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).