cis-(1S,2R)-2-N-tert-butyl-1-N-(3-propan-2-yloxypropyl)cyclohexane-1,2-dicarboxamide

C18H34N2O3 — CID 46994442

IUPACcis-(1S,2R)-2-N-tert-butyl-1-N-(3-propan-2-yloxypropyl)cyclohexane-1,2-dicarboxamide
SMILESCC(C)OCCCNC(=O)[C@H]1CCCC[C@H]1C(=O)NC(C)(C)C
InChIInChI=1S/C18H34N2O3/c1-13(2)23-12-8-11-19-16(21)14-9-6-7-10-15(14)17(22)20-18(3,4)5/h13-15H,6-12H2,1-5H3,(H,19,21)(H,20,22)/t14-,15+/m0/s1
InChIKeyMVHWTSMVLYCPAY-LSDHHAIUSA-N
MW326.48 g/mol
LogP2.64
Rot. Bonds7

About cis-(1S,2R)-2-N-tert-butyl-1-N-(3-propan-2-yloxypropyl)cyclohexane-1,2-dicarboxamide

cis-(1S,2R)-2-N-tert-butyl-1-N-(3-propan-2-yloxypropyl)cyclohexane-1,2-dicarboxamide (PubChem CID 46994442) has the molecular formula C18H34N2O3 and a molecular weight of 326.48 g/mol. Its IUPAC name is cis-(1S,2R)-2-N-tert-butyl-1-N-(3-propan-2-yloxypropyl)cyclohexane-1,2-dicarboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-2-N-tert-butyl-1-N-(3-propan-2-yloxypropyl)cyclohexane-1,2-dicarboxamide
PubChem CID46994442
Molecular FormulaC18H34N2O3
Molecular Weight326.48 g/mol
Exact Mass326.26
IUPAC Namecis-(1S,2R)-2-N-tert-butyl-1-N-(3-propan-2-yloxypropyl)cyclohexane-1,2-dicarboxamide
SMILESCC(C)OCCCNC(=O)[C@H]1CCCC[C@H]1C(=O)NC(C)(C)C
InChIInChI=1S/C18H34N2O3/c1-13(2)23-12-8-11-19-16(21)14-9-6-7-10-15(14)17(22)20-18(3,4)5/h13-15H,6-12H2,1-5H3,(H,19,21)(H,20,22)/t14-,15+/m0/s1
InChIKeyMVHWTSMVLYCPAY-LSDHHAIUSA-N
XLogP2.64
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

trans-(1S,2S)-2-(3-propan-2-yloxypropylcarbamoyl)cyclohexane-1-carboxylic acid
CID 7316355
trans-(1S,2S)-2-(3-propan-2-yloxypropylcarbamoyl)cyclohexane-1-carboxylate
CID 7316354
2-methyl-N-(4-propan-2-yloxybutyl)piperidine-3-carboxamide
CID 114137522
tert-butyl 4-(3-propan-2-yloxypropylcarbamoyl)piperidine-1-carboxylate
CID 3493104
4-N-tert-butyl-1-N-(3-methoxypropyl)cyclohexane-1,4-dicarboxamide
CID 109146641
4-amino-N-(4-propan-2-yloxybutyl)cyclohexane-1-carboxamide
CID 114137006
N'-cyclododecyl-N-(3-propan-2-yloxypropyl)oxamide
CID 108517389
4-ethyl-2-(3-propan-2-yloxypropylcarbamoyl)cyclopentane-1-carboxylic acid
CID 114511517
(3S,4S)-4-methyl-N-(4-propan-2-yloxybutyl)pyrrolidine-3-carboxamide
CID 114137023
2-N-tert-butylcyclohexane-1,2-dicarboxamide
CID 82041026
trans-(1S,2S)-2-(3-butoxypropylcarbamoyl)cyclohexane-1-carboxylate
CID 7299891
5,5-dimethyl-N-(3-propan-2-yloxypropyl)hexanamide
CID 156551412

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-N-tert-butyl-1-N-(3-propan-2-yloxypropyl)cyclohexane-1,2-dicarboxamide?
The IUPAC name of cis-(1S,2R)-2-N-tert-butyl-1-N-(3-propan-2-yloxypropyl)cyclohexane-1,2-dicarboxamide (CID 46994442) is cis-(1S,2R)-2-N-tert-butyl-1-N-(3-propan-2-yloxypropyl)cyclohexane-1,2-dicarboxamide.
What is the SMILES notation for cis-(1S,2R)-2-N-tert-butyl-1-N-(3-propan-2-yloxypropyl)cyclohexane-1,2-dicarboxamide?
The canonical SMILES for cis-(1S,2R)-2-N-tert-butyl-1-N-(3-propan-2-yloxypropyl)cyclohexane-1,2-dicarboxamide is CC(C)OCCCNC(=O)[C@H]1CCCC[C@H]1C(=O)NC(C)(C)C.
What is the InChIKey of cis-(1S,2R)-2-N-tert-butyl-1-N-(3-propan-2-yloxypropyl)cyclohexane-1,2-dicarboxamide?
The InChIKey is MVHWTSMVLYCPAY-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H34N2O3/c1-13(2)23-12-8-11-19-16(21)14-9-6-7-10-15(14)17(22)20-18(3,4)5/h13-15H,6-12H2,1-5H3,(H,19,21)(H,20,22)/t14-,15+/m0/s1.
What are the key properties of cis-(1S,2R)-2-N-tert-butyl-1-N-(3-propan-2-yloxypropyl)cyclohexane-1,2-dicarboxamide?
cis-(1S,2R)-2-N-tert-butyl-1-N-(3-propan-2-yloxypropyl)cyclohexane-1,2-dicarboxamide has a molecular weight of 326.48 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-N-tert-butyl-1-N-(3-propan-2-yloxypropyl)cyclohexane-1,2-dicarboxamide is sourced from PubChem (CID 46994442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).