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

C22H40N4O3 — CID 38027013

IUPAC2-[(1S,4S,5S)-4-[(ethylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-morpholin-4-ylethyl)acetamide
SMILESCCNC(=O)NC[C@@H]1C=C(C)[C@H](CC(=O)NCCN2CCOCC2)C[C@H]1C(C)C
InChIInChI=1S/C22H40N4O3/c1-5-23-22(28)25-15-19-12-17(4)18(13-20(19)16(2)3)14-21(27)24-6-7-26-8-10-29-11-9-26/h12,16,18-20H,5-11,13-15H2,1-4H3,(H,24,27)(H2,23,25,28)/t18-,19-,20-/m0/s1
InChIKeyDYIWRCWZEIQZFQ-UFYCRDLUSA-N
MW408.59 g/mol
LogP2.00
Rot. Bonds9

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

2-[(1S,4S,5S)-4-[(ethylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-morpholin-4-ylethyl)acetamide (PubChem CID 38027013) has the molecular formula C22H40N4O3 and a molecular weight of 408.59 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-morpholin-4-ylethyl)acetamide.

Molecular Properties

Compound Name2-[(1S,4S,5S)-4-[(ethylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-morpholin-4-ylethyl)acetamide
PubChem CID38027013
Molecular FormulaC22H40N4O3
Molecular Weight408.59 g/mol
Exact Mass408.31
IUPAC Name2-[(1S,4S,5S)-4-[(ethylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-morpholin-4-ylethyl)acetamide
SMILESCCNC(=O)NC[C@@H]1C=C(C)[C@H](CC(=O)NCCN2CCOCC2)C[C@H]1C(C)C
InChIInChI=1S/C22H40N4O3/c1-5-23-22(28)25-15-19-12-17(4)18(13-20(19)16(2)3)14-21(27)24-6-7-26-8-10-29-11-9-26/h12,16,18-20H,5-11,13-15H2,1-4H3,(H,24,27)(H2,23,25,28)/t18-,19-,20-/m0/s1
InChIKeyDYIWRCWZEIQZFQ-UFYCRDLUSA-N
XLogP2.00
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 2-[(1S,4S,5S)-4-[(ethylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-morpholin-4-ylethyl)acetamide?
The IUPAC name of 2-[(1S,4S,5S)-4-[(ethylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-morpholin-4-ylethyl)acetamide (CID 38027013) is 2-[(1S,4S,5S)-4-[(ethylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-morpholin-4-ylethyl)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-morpholin-4-ylethyl)acetamide?
The canonical SMILES for 2-[(1S,4S,5S)-4-[(ethylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-morpholin-4-ylethyl)acetamide is CCNC(=O)NC[C@@H]1C=C(C)[C@H](CC(=O)NCCN2CCOCC2)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-morpholin-4-ylethyl)acetamide?
The InChIKey is DYIWRCWZEIQZFQ-UFYCRDLUSA-N. The full InChI is InChI=1S/C22H40N4O3/c1-5-23-22(28)25-15-19-12-17(4)18(13-20(19)16(2)3)14-21(27)24-6-7-26-8-10-29-11-9-26/h12,16,18-20H,5-11,13-15H2,1-4H3,(H,24,27)(H2,23,25,28)/t18-,19-,20-/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-morpholin-4-ylethyl)acetamide?
2-[(1S,4S,5S)-4-[(ethylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-morpholin-4-ylethyl)acetamide has a molecular weight of 408.59 g/mol, XLogP of 2.00, 9 rotatable bonds, 3 hydrogen bond donors, and 4 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-morpholin-4-ylethyl)acetamide is sourced from PubChem (CID 38027013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).