N-(2-isocyanoethyl)-N-methyl-1-(1-methylcyclohexyl)piperidin-4-amine

C16H29N3 — CID 91584399

IUPACN-(2-isocyanoethyl)-N-methyl-1-(1-methylcyclohexyl)piperidin-4-amine
SMILES[C-]#[N+]CCN(C)C1CCN(C2(C)CCCCC2)CC1
InChIInChI=1S/C16H29N3/c1-16(9-5-4-6-10-16)19-12-7-15(8-13-19)18(3)14-11-17-2/h15H,4-14H2,1,3H3
InChIKeyVNSBWFWPKZGNLO-UHFFFAOYSA-N
MW263.43 g/mol
LogP3.02
Rot. Bonds4

About N-(2-isocyanoethyl)-N-methyl-1-(1-methylcyclohexyl)piperidin-4-amine

N-(2-isocyanoethyl)-N-methyl-1-(1-methylcyclohexyl)piperidin-4-amine (PubChem CID 91584399) has the molecular formula C16H29N3 and a molecular weight of 263.43 g/mol. Its IUPAC name is N-(2-isocyanoethyl)-N-methyl-1-(1-methylcyclohexyl)piperidin-4-amine.

Molecular Properties

Compound NameN-(2-isocyanoethyl)-N-methyl-1-(1-methylcyclohexyl)piperidin-4-amine
PubChem CID91584399
Molecular FormulaC16H29N3
Molecular Weight263.43 g/mol
Exact Mass263.24
IUPAC NameN-(2-isocyanoethyl)-N-methyl-1-(1-methylcyclohexyl)piperidin-4-amine
SMILES[C-]#[N+]CCN(C)C1CCN(C2(C)CCCCC2)CC1
InChIInChI=1S/C16H29N3/c1-16(9-5-4-6-10-16)19-12-7-15(8-13-19)18(3)14-11-17-2/h15H,4-14H2,1,3H3
InChIKeyVNSBWFWPKZGNLO-UHFFFAOYSA-N
XLogP3.02
TPSA10.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.43
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1-methylcyclooctyl)piperidin-4-ol
CID 67281005
1-(1-methylcyclopentyl)piperidin-4-ol
CID 67281081
1-methyl-4-(1-methylcycloheptyl)piperazine
CID 71065653
[1-(1-methylcyclohexyl)piperidin-4-yl] cyanate
CID 143429951
N-[2-(1-aminocyclohexyl)ethyl]-N-methylcycloheptanamine
CID 64678090
N-[[1-(bromomethyl)cycloheptyl]methyl]-N,1-dimethylpiperidin-4-amine
CID 65010272
[1-(1-methylcyclohexyl)piperidin-4-yl]-(4-methylphenyl)methanone
CID 21334076
2-[[1-(1-methylcyclohexyl)piperidin-4-yl]amino]phenol
CID 70862184
2-(1-methylcyclohexyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79929015
N-[(1-aminocyclohexyl)methyl]-N,1-dimethylpiperidin-4-amine
CID 28598778
N-methyl-N-(3-piperidin-1-ylpropyl)cyclopropanamine
CID 143608812
N-[[1-(bromomethyl)cyclohexyl]methyl]-1-ethyl-N-methylpiperidin-4-amine
CID 65002528

Frequently Asked Questions

What is the IUPAC name of N-(2-isocyanoethyl)-N-methyl-1-(1-methylcyclohexyl)piperidin-4-amine?
The IUPAC name of N-(2-isocyanoethyl)-N-methyl-1-(1-methylcyclohexyl)piperidin-4-amine (CID 91584399) is N-(2-isocyanoethyl)-N-methyl-1-(1-methylcyclohexyl)piperidin-4-amine.
What is the SMILES notation for N-(2-isocyanoethyl)-N-methyl-1-(1-methylcyclohexyl)piperidin-4-amine?
The canonical SMILES for N-(2-isocyanoethyl)-N-methyl-1-(1-methylcyclohexyl)piperidin-4-amine is [C-]#[N+]CCN(C)C1CCN(C2(C)CCCCC2)CC1.
What is the InChIKey of N-(2-isocyanoethyl)-N-methyl-1-(1-methylcyclohexyl)piperidin-4-amine?
The InChIKey is VNSBWFWPKZGNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3/c1-16(9-5-4-6-10-16)19-12-7-15(8-13-19)18(3)14-11-17-2/h15H,4-14H2,1,3H3.
What are the key properties of N-(2-isocyanoethyl)-N-methyl-1-(1-methylcyclohexyl)piperidin-4-amine?
N-(2-isocyanoethyl)-N-methyl-1-(1-methylcyclohexyl)piperidin-4-amine has a molecular weight of 263.43 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-isocyanoethyl)-N-methyl-1-(1-methylcyclohexyl)piperidin-4-amine is sourced from PubChem (CID 91584399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).