cis-(1R,2S)-1-N-tert-butyl-2-N-(2-hydroxyethyl)-2-N-(1H-imidazol-2-ylmethyl)cyclohexane-1,2-dicarboxamide

C18H30N4O3 — CID 135100104

IUPACcis-(1R,2S)-1-N-tert-butyl-2-N-(2-hydroxyethyl)-2-N-(1H-imidazol-2-ylmethyl)cyclohexane-1,2-dicarboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1CCCC[C@@H]1C(=O)N(CCO)Cc1ncc[nH]1
InChIInChI=1S/C18H30N4O3/c1-18(2,3)21-16(24)13-6-4-5-7-14(13)17(25)22(10-11-23)12-15-19-8-9-20-15/h8-9,13-14,23H,4-7,10-12H2,1-3H3,(H,19,20)(H,21,24)/t13-,14+/m1/s1
InChIKeyHHWFRIZJWKMSLC-KGLIPLIRSA-N
MW350.46 g/mol
LogP1.45
Rot. Bonds6

About cis-(1R,2S)-1-N-tert-butyl-2-N-(2-hydroxyethyl)-2-N-(1H-imidazol-2-ylmethyl)cyclohexane-1,2-dicarboxamide

cis-(1R,2S)-1-N-tert-butyl-2-N-(2-hydroxyethyl)-2-N-(1H-imidazol-2-ylmethyl)cyclohexane-1,2-dicarboxamide (PubChem CID 135100104) has the molecular formula C18H30N4O3 and a molecular weight of 350.46 g/mol. Its IUPAC name is cis-(1R,2S)-1-N-tert-butyl-2-N-(2-hydroxyethyl)-2-N-(1H-imidazol-2-ylmethyl)cyclohexane-1,2-dicarboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-1-N-tert-butyl-2-N-(2-hydroxyethyl)-2-N-(1H-imidazol-2-ylmethyl)cyclohexane-1,2-dicarboxamide
PubChem CID135100104
Molecular FormulaC18H30N4O3
Molecular Weight350.46 g/mol
Exact Mass350.23
IUPAC Namecis-(1R,2S)-1-N-tert-butyl-2-N-(2-hydroxyethyl)-2-N-(1H-imidazol-2-ylmethyl)cyclohexane-1,2-dicarboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1CCCC[C@@H]1C(=O)N(CCO)Cc1ncc[nH]1
InChIInChI=1S/C18H30N4O3/c1-18(2,3)21-16(24)13-6-4-5-7-14(13)17(25)22(10-11-23)12-15-19-8-9-20-15/h8-9,13-14,23H,4-7,10-12H2,1-3H3,(H,19,20)(H,21,24)/t13-,14+/m1/s1
InChIKeyHHWFRIZJWKMSLC-KGLIPLIRSA-N
XLogP1.45
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-1-N-tert-butyl-2-N-(2-hydroxyethyl)-2-N-(1H-imidazol-2-ylmethyl)cyclohexane-1,2-dicarboxamide?
The IUPAC name of cis-(1R,2S)-1-N-tert-butyl-2-N-(2-hydroxyethyl)-2-N-(1H-imidazol-2-ylmethyl)cyclohexane-1,2-dicarboxamide (CID 135100104) is cis-(1R,2S)-1-N-tert-butyl-2-N-(2-hydroxyethyl)-2-N-(1H-imidazol-2-ylmethyl)cyclohexane-1,2-dicarboxamide.
What is the SMILES notation for cis-(1R,2S)-1-N-tert-butyl-2-N-(2-hydroxyethyl)-2-N-(1H-imidazol-2-ylmethyl)cyclohexane-1,2-dicarboxamide?
The canonical SMILES for cis-(1R,2S)-1-N-tert-butyl-2-N-(2-hydroxyethyl)-2-N-(1H-imidazol-2-ylmethyl)cyclohexane-1,2-dicarboxamide is CC(C)(C)NC(=O)[C@@H]1CCCC[C@@H]1C(=O)N(CCO)Cc1ncc[nH]1.
What is the InChIKey of cis-(1R,2S)-1-N-tert-butyl-2-N-(2-hydroxyethyl)-2-N-(1H-imidazol-2-ylmethyl)cyclohexane-1,2-dicarboxamide?
The InChIKey is HHWFRIZJWKMSLC-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H30N4O3/c1-18(2,3)21-16(24)13-6-4-5-7-14(13)17(25)22(10-11-23)12-15-19-8-9-20-15/h8-9,13-14,23H,4-7,10-12H2,1-3H3,(H,19,20)(H,21,24)/t13-,14+/m1/s1.
What are the key properties of cis-(1R,2S)-1-N-tert-butyl-2-N-(2-hydroxyethyl)-2-N-(1H-imidazol-2-ylmethyl)cyclohexane-1,2-dicarboxamide?
cis-(1R,2S)-1-N-tert-butyl-2-N-(2-hydroxyethyl)-2-N-(1H-imidazol-2-ylmethyl)cyclohexane-1,2-dicarboxamide has a molecular weight of 350.46 g/mol, XLogP of 1.45, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-1-N-tert-butyl-2-N-(2-hydroxyethyl)-2-N-(1H-imidazol-2-ylmethyl)cyclohexane-1,2-dicarboxamide is sourced from PubChem (CID 135100104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).