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

C19H31N3O2 — CID 38028625

IUPAC2-[(1S,4S,5S)-4-[(ethylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)C[C@@H]1C[C@@H](C(C)C)[C@H](CNC(=O)NCC)C=C1C
InChIInChI=1S/C19H31N3O2/c1-6-8-21-18(23)11-15-10-17(13(3)4)16(9-14(15)5)12-22-19(24)20-7-2/h1,9,13,15-17H,7-8,10-12H2,2-5H3,(H,21,23)(H2,20,22,24)/t15-,16-,17-/m0/s1
InChIKeyGUKKXMLZFYHOPF-ULQDDVLXSA-N
MW333.48 g/mol
LogP2.30
Rot. Bonds7

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

2-[(1S,4S,5S)-4-[(ethylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-prop-2-ynylacetamide (PubChem CID 38028625) has the molecular formula C19H31N3O2 and a molecular weight of 333.48 g/mol. Its IUPAC name is 2-[(1S,4S,5S)-4-[(ethylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-[(1S,4S,5S)-4-[(ethylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-prop-2-ynylacetamide
PubChem CID38028625
Molecular FormulaC19H31N3O2
Molecular Weight333.48 g/mol
Exact Mass333.24
IUPAC Name2-[(1S,4S,5S)-4-[(ethylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)C[C@@H]1C[C@@H](C(C)C)[C@H](CNC(=O)NCC)C=C1C
InChIInChI=1S/C19H31N3O2/c1-6-8-21-18(23)11-15-10-17(13(3)4)16(9-14(15)5)12-22-19(24)20-7-2/h1,9,13,15-17H,7-8,10-12H2,2-5H3,(H,21,23)(H2,20,22,24)/t15-,16-,17-/m0/s1
InChIKeyGUKKXMLZFYHOPF-ULQDDVLXSA-N
XLogP2.30
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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-prop-2-ynylacetamide?
The IUPAC name of 2-[(1S,4S,5S)-4-[(ethylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-prop-2-ynylacetamide (CID 38028625) is 2-[(1S,4S,5S)-4-[(ethylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-[(1S,4S,5S)-4-[(ethylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-prop-2-ynylacetamide?
The canonical SMILES for 2-[(1S,4S,5S)-4-[(ethylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-prop-2-ynylacetamide is C#CCNC(=O)C[C@@H]1C[C@@H](C(C)C)[C@H](CNC(=O)NCC)C=C1C.
What is the InChIKey of 2-[(1S,4S,5S)-4-[(ethylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-prop-2-ynylacetamide?
The InChIKey is GUKKXMLZFYHOPF-ULQDDVLXSA-N. The full InChI is InChI=1S/C19H31N3O2/c1-6-8-21-18(23)11-15-10-17(13(3)4)16(9-14(15)5)12-22-19(24)20-7-2/h1,9,13,15-17H,7-8,10-12H2,2-5H3,(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-prop-2-ynylacetamide?
2-[(1S,4S,5S)-4-[(ethylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-prop-2-ynylacetamide has a molecular weight of 333.48 g/mol, XLogP of 2.30, 7 rotatable bonds, 3 hydrogen bond donors, and 2 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-prop-2-ynylacetamide is sourced from PubChem (CID 38028625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).