N-benzyl-N-methyl-2-[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(propan-2-ylcarbamoylamino)methyl]cyclohex-2-en-1-yl]acetamide

C25H39N3O2 — CID 38027148

IUPACN-benzyl-N-methyl-2-[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(propan-2-ylcarbamoylamino)methyl]cyclohex-2-en-1-yl]acetamide
SMILESCC1=C[C@@H](CNC(=O)NC(C)C)[C@H](C(C)C)C[C@H]1CC(=O)N(C)Cc1ccccc1
InChIInChI=1S/C25H39N3O2/c1-17(2)23-13-21(14-24(29)28(6)16-20-10-8-7-9-11-20)19(5)12-22(23)15-26-25(30)27-18(3)4/h7-12,17-18,21-23H,13-16H2,1-6H3,(H2,26,27,30)/t21-,22-,23-/m0/s1
InChIKeySICLGLNLBXTMLQ-VABKMULXSA-N
MW413.61 g/mol
LogP4.60
Rot. Bonds8

About N-benzyl-N-methyl-2-[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(propan-2-ylcarbamoylamino)methyl]cyclohex-2-en-1-yl]acetamide

N-benzyl-N-methyl-2-[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(propan-2-ylcarbamoylamino)methyl]cyclohex-2-en-1-yl]acetamide (PubChem CID 38027148) has the molecular formula C25H39N3O2 and a molecular weight of 413.61 g/mol. Its IUPAC name is N-benzyl-N-methyl-2-[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(propan-2-ylcarbamoylamino)methyl]cyclohex-2-en-1-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-N-methyl-2-[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(propan-2-ylcarbamoylamino)methyl]cyclohex-2-en-1-yl]acetamide
PubChem CID38027148
Molecular FormulaC25H39N3O2
Molecular Weight413.61 g/mol
Exact Mass413.30
IUPAC NameN-benzyl-N-methyl-2-[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(propan-2-ylcarbamoylamino)methyl]cyclohex-2-en-1-yl]acetamide
SMILESCC1=C[C@@H](CNC(=O)NC(C)C)[C@H](C(C)C)C[C@H]1CC(=O)N(C)Cc1ccccc1
InChIInChI=1S/C25H39N3O2/c1-17(2)23-13-21(14-24(29)28(6)16-20-10-8-7-9-11-20)19(5)12-22(23)15-26-25(30)27-18(3)4/h7-12,17-18,21-23H,13-16H2,1-6H3,(H2,26,27,30)/t21-,22-,23-/m0/s1
InChIKeySICLGLNLBXTMLQ-VABKMULXSA-N
XLogP4.60
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.61
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[(1S,4S,6S)-4-[2-[benzyl(methyl)amino]-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]pyrimidine-5-carboxamide
CID 38027188
N-benzyl-N-methyl-2-[(1S,4R,5S)-2-methyl-5-propan-2-yl-4-[(propylsulfonylamino)methyl]cyclohex-2-en-1-yl]acetamide
CID 162820176
N-[[(1S,4S,6S)-3-methyl-4-[2-[methyl(pyridin-3-ylmethyl)amino]-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide
CID 38029234
2-[(1S,4S,5S)-4-(benzenesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide
CID 38029086
2-[(1S,4S,5S)-4-(cyanomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide
CID 38030043
ethyl 2-[(1S,4S,5S)-4-[[(4-cyanobenzoyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate
CID 38029812
N-benzyl-2-[(2R,3R,4S,5R)-5-[(cyclohexylcarbamoylamino)methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide
CID 162808479
N,N'-dibenzyl-N,N'-dimethylpropanediamide
CID 2392235
2-ethyl-N-[[3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]butanamide
CID 78150110
1-ethyl-3-[[(1R,4S,6S)-3-methyl-6-propan-2-yl-4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)methyl]cyclohex-2-en-1-yl]methyl]urea
CID 162980352
1-N,2-N-bis[2-[benzyl(methyl)amino]-2-oxoethyl]cyclopropane-1,2-dicarboxamide
CID 166187022
N-benzyl-N-methyl-4-(propan-2-ylamino)butanamide
CID 60850765

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-2-[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(propan-2-ylcarbamoylamino)methyl]cyclohex-2-en-1-yl]acetamide?
The IUPAC name of N-benzyl-N-methyl-2-[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(propan-2-ylcarbamoylamino)methyl]cyclohex-2-en-1-yl]acetamide (CID 38027148) is N-benzyl-N-methyl-2-[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(propan-2-ylcarbamoylamino)methyl]cyclohex-2-en-1-yl]acetamide.
What is the SMILES notation for N-benzyl-N-methyl-2-[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(propan-2-ylcarbamoylamino)methyl]cyclohex-2-en-1-yl]acetamide?
The canonical SMILES for N-benzyl-N-methyl-2-[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(propan-2-ylcarbamoylamino)methyl]cyclohex-2-en-1-yl]acetamide is CC1=C[C@@H](CNC(=O)NC(C)C)[C@H](C(C)C)C[C@H]1CC(=O)N(C)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-methyl-2-[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(propan-2-ylcarbamoylamino)methyl]cyclohex-2-en-1-yl]acetamide?
The InChIKey is SICLGLNLBXTMLQ-VABKMULXSA-N. The full InChI is InChI=1S/C25H39N3O2/c1-17(2)23-13-21(14-24(29)28(6)16-20-10-8-7-9-11-20)19(5)12-22(23)15-26-25(30)27-18(3)4/h7-12,17-18,21-23H,13-16H2,1-6H3,(H2,26,27,30)/t21-,22-,23-/m0/s1.
What are the key properties of N-benzyl-N-methyl-2-[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(propan-2-ylcarbamoylamino)methyl]cyclohex-2-en-1-yl]acetamide?
N-benzyl-N-methyl-2-[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(propan-2-ylcarbamoylamino)methyl]cyclohex-2-en-1-yl]acetamide has a molecular weight of 413.61 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-2-[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(propan-2-ylcarbamoylamino)methyl]cyclohex-2-en-1-yl]acetamide is sourced from PubChem (CID 38027148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).