2-[[(1R,3aS)-5,5-dimethyl-2,3,3a,4-tetrahydro-1H-acenaphthylen-1-yl]carbamoylamino]-N-methylacetamide

C18H25N3O2 — CID 124883560

IUPAC2-[[(1R,3aS)-5,5-dimethyl-2,3,3a,4-tetrahydro-1H-acenaphthylen-1-yl]carbamoylamino]-N-methylacetamide
SMILESCNC(=O)CNC(=O)N[C@@H]1C[C@@H]2CCC(C)(C)c3cccc1c32
InChIInChI=1S/C18H25N3O2/c1-18(2)8-7-11-9-14(12-5-4-6-13(18)16(11)12)21-17(23)20-10-15(22)19-3/h4-6,11,14H,7-10H2,1-3H3,(H,19,22)(H2,20,21,23)/t11-,14+/m0/s1
InChIKeyQHQUZXVBDAEVPQ-SMDDNHRTSA-N
MW315.42 g/mol
LogP2.33
Rot. Bonds3

About 2-[[(1R,3aS)-5,5-dimethyl-2,3,3a,4-tetrahydro-1H-acenaphthylen-1-yl]carbamoylamino]-N-methylacetamide

2-[[(1R,3aS)-5,5-dimethyl-2,3,3a,4-tetrahydro-1H-acenaphthylen-1-yl]carbamoylamino]-N-methylacetamide (PubChem CID 124883560) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 2-[[(1R,3aS)-5,5-dimethyl-2,3,3a,4-tetrahydro-1H-acenaphthylen-1-yl]carbamoylamino]-N-methylacetamide.

Molecular Properties

Compound Name2-[[(1R,3aS)-5,5-dimethyl-2,3,3a,4-tetrahydro-1H-acenaphthylen-1-yl]carbamoylamino]-N-methylacetamide
PubChem CID124883560
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name2-[[(1R,3aS)-5,5-dimethyl-2,3,3a,4-tetrahydro-1H-acenaphthylen-1-yl]carbamoylamino]-N-methylacetamide
SMILESCNC(=O)CNC(=O)N[C@@H]1C[C@@H]2CCC(C)(C)c3cccc1c32
InChIInChI=1S/C18H25N3O2/c1-18(2)8-7-11-9-14(12-5-4-6-13(18)16(11)12)21-17(23)20-10-15(22)19-3/h4-6,11,14H,7-10H2,1-3H3,(H,19,22)(H2,20,21,23)/t11-,14+/m0/s1
InChIKeyQHQUZXVBDAEVPQ-SMDDNHRTSA-N
XLogP2.33
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-N-methylacetamide
CID 82082245
2-(cyclopropylmethylamino)-N-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)acetamide;hydrochloride
CID 119758390
1-(1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl)-3-[3-(2-hydroxyethoxy)propyl]urea
CID 110024207
1-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea
CID 146084594
1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]urea
CID 94867369
N-cyclopropyl-3-[(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)amino]propanamide
CID 79377266
1-[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]urea
CID 95113509
potassium 2-[(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)methylcarbamoylamino]-2-methylpropanoate
CID 167844586
N,4,4-trimethyl-2,3-dihydro-1H-naphthalen-1-amine
CID 43147302
7-amino-N-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)heptanamide;hydrochloride
CID 119758371
1-[(3S)-1-acetylpyrrolidin-3-yl]-3-[(1S)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]urea
CID 97092979
2-methyl-N-[2-(methylamino)-2-oxoethyl]-1,2,3,4-tetrahydroquinoline-4-carboxamide
CID 43310647

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,3aS)-5,5-dimethyl-2,3,3a,4-tetrahydro-1H-acenaphthylen-1-yl]carbamoylamino]-N-methylacetamide?
The IUPAC name of 2-[[(1R,3aS)-5,5-dimethyl-2,3,3a,4-tetrahydro-1H-acenaphthylen-1-yl]carbamoylamino]-N-methylacetamide (CID 124883560) is 2-[[(1R,3aS)-5,5-dimethyl-2,3,3a,4-tetrahydro-1H-acenaphthylen-1-yl]carbamoylamino]-N-methylacetamide.
What is the SMILES notation for 2-[[(1R,3aS)-5,5-dimethyl-2,3,3a,4-tetrahydro-1H-acenaphthylen-1-yl]carbamoylamino]-N-methylacetamide?
The canonical SMILES for 2-[[(1R,3aS)-5,5-dimethyl-2,3,3a,4-tetrahydro-1H-acenaphthylen-1-yl]carbamoylamino]-N-methylacetamide is CNC(=O)CNC(=O)N[C@@H]1C[C@@H]2CCC(C)(C)c3cccc1c32.
What is the InChIKey of 2-[[(1R,3aS)-5,5-dimethyl-2,3,3a,4-tetrahydro-1H-acenaphthylen-1-yl]carbamoylamino]-N-methylacetamide?
The InChIKey is QHQUZXVBDAEVPQ-SMDDNHRTSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-18(2)8-7-11-9-14(12-5-4-6-13(18)16(11)12)21-17(23)20-10-15(22)19-3/h4-6,11,14H,7-10H2,1-3H3,(H,19,22)(H2,20,21,23)/t11-,14+/m0/s1.
What are the key properties of 2-[[(1R,3aS)-5,5-dimethyl-2,3,3a,4-tetrahydro-1H-acenaphthylen-1-yl]carbamoylamino]-N-methylacetamide?
2-[[(1R,3aS)-5,5-dimethyl-2,3,3a,4-tetrahydro-1H-acenaphthylen-1-yl]carbamoylamino]-N-methylacetamide has a molecular weight of 315.42 g/mol, XLogP of 2.33, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,3aS)-5,5-dimethyl-2,3,3a,4-tetrahydro-1H-acenaphthylen-1-yl]carbamoylamino]-N-methylacetamide is sourced from PubChem (CID 124883560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).