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

C27H42N4O4 — CID 38027036

IUPAC2-[(1S,4S,5S)-4-[[(4-methoxyphenyl)carbamoylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-morpholin-4-ylethyl)acetamide
SMILESCOc1ccc(NC(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)NCCN3CCOCC3)C[C@H]2C(C)C)cc1
InChIInChI=1S/C27H42N4O4/c1-19(2)25-16-21(17-26(32)28-9-10-31-11-13-35-14-12-31)20(3)15-22(25)18-29-27(33)30-23-5-7-24(34-4)8-6-23/h5-8,15,19,21-22,25H,9-14,16-18H2,1-4H3,(H,28,32)(H2,29,30,33)/t21-,22-,25-/m0/s1
InChIKeyUHTFMFLBBQOPLC-HWBMXIPRSA-N
MW486.66 g/mol
LogP3.51
Rot. Bonds10

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

2-[(1S,4S,5S)-4-[[(4-methoxyphenyl)carbamoylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-morpholin-4-ylethyl)acetamide (PubChem CID 38027036) has the molecular formula C27H42N4O4 and a molecular weight of 486.66 g/mol. Its IUPAC name is 2-[(1S,4S,5S)-4-[[(4-methoxyphenyl)carbamoylamino]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-[[(4-methoxyphenyl)carbamoylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-morpholin-4-ylethyl)acetamide
PubChem CID38027036
Molecular FormulaC27H42N4O4
Molecular Weight486.66 g/mol
Exact Mass486.32
IUPAC Name2-[(1S,4S,5S)-4-[[(4-methoxyphenyl)carbamoylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-morpholin-4-ylethyl)acetamide
SMILESCOc1ccc(NC(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)NCCN3CCOCC3)C[C@H]2C(C)C)cc1
InChIInChI=1S/C27H42N4O4/c1-19(2)25-16-21(17-26(32)28-9-10-31-11-13-35-14-12-31)20(3)15-22(25)18-29-27(33)30-23-5-7-24(34-4)8-6-23/h5-8,15,19,21-22,25H,9-14,16-18H2,1-4H3,(H,28,32)(H2,29,30,33)/t21-,22-,25-/m0/s1
InChIKeyUHTFMFLBBQOPLC-HWBMXIPRSA-N
XLogP3.51
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.66
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethyl-N-[[(1S,4S,6S)-3-methyl-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]butanamide
CID 38027098
4-cyano-N-[[(1S,4S,6S)-3-methyl-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide
CID 38027105
2-(4-methoxyphenyl)-3-methyl-N-(2-morpholin-4-ylethyl)butanamide
CID 110316912
N-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-4-methoxybenzamide
CID 38026931
1-(3,5-dimethoxyphenyl)-3-(2-morpholin-4-ylethyl)urea
CID 16645776
1-(3-methoxyphenyl)-3-[[3-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]urea
CID 75131587
2-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[(phenylcarbamoylamino)methyl]oxolan-2-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 162804905
1-[(2S)-4-(4-methoxyphenyl)butan-2-yl]-3-(2-morpholin-4-ylethyl)urea
CID 95178028
2-(4-methoxyphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)propanamide
CID 46772645
4-methoxy-N-(2-morpholin-4-ylethylcarbamoyl)benzamide
CID 23875507
N-[[3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]morpholine-4-carboxamide
CID 78150114
1-(4-methoxyphenyl)-3-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]urea
CID 90522886

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S,5S)-4-[[(4-methoxyphenyl)carbamoylamino]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-[[(4-methoxyphenyl)carbamoylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-morpholin-4-ylethyl)acetamide (CID 38027036) is 2-[(1S,4S,5S)-4-[[(4-methoxyphenyl)carbamoylamino]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-[[(4-methoxyphenyl)carbamoylamino]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-[[(4-methoxyphenyl)carbamoylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-morpholin-4-ylethyl)acetamide is COc1ccc(NC(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)NCCN3CCOCC3)C[C@H]2C(C)C)cc1.
What is the InChIKey of 2-[(1S,4S,5S)-4-[[(4-methoxyphenyl)carbamoylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-morpholin-4-ylethyl)acetamide?
The InChIKey is UHTFMFLBBQOPLC-HWBMXIPRSA-N. The full InChI is InChI=1S/C27H42N4O4/c1-19(2)25-16-21(17-26(32)28-9-10-31-11-13-35-14-12-31)20(3)15-22(25)18-29-27(33)30-23-5-7-24(34-4)8-6-23/h5-8,15,19,21-22,25H,9-14,16-18H2,1-4H3,(H,28,32)(H2,29,30,33)/t21-,22-,25-/m0/s1.
What are the key properties of 2-[(1S,4S,5S)-4-[[(4-methoxyphenyl)carbamoylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-morpholin-4-ylethyl)acetamide?
2-[(1S,4S,5S)-4-[[(4-methoxyphenyl)carbamoylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-morpholin-4-ylethyl)acetamide has a molecular weight of 486.66 g/mol, XLogP of 3.51, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4S,5S)-4-[[(4-methoxyphenyl)carbamoylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-morpholin-4-ylethyl)acetamide is sourced from PubChem (CID 38027036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).