trans-(1R,2R)-2-(4-tert-butylphenyl)-N,N-bis(2-methylpropyl)cyclopropane-1-carboxamide

C22H35NO — CID 1237614

IUPACtrans-(1R,2R)-2-(4-tert-butylphenyl)-N,N-bis(2-methylpropyl)cyclopropane-1-carboxamide
SMILESCC(C)CN(CC(C)C)C(=O)[C@@H]1C[C@H]1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H35NO/c1-15(2)13-23(14-16(3)4)21(24)20-12-19(20)17-8-10-18(11-9-17)22(5,6)7/h8-11,15-16,19-20H,12-14H2,1-7H3/t19-,20+/m0/s1
InChIKeyYFMWFMCLRQMUIU-VQTJNVASSA-N
MW329.53 g/mol
LogP5.23
Rot. Bonds6

About trans-(1R,2R)-2-(4-tert-butylphenyl)-N,N-bis(2-methylpropyl)cyclopropane-1-carboxamide

trans-(1R,2R)-2-(4-tert-butylphenyl)-N,N-bis(2-methylpropyl)cyclopropane-1-carboxamide (PubChem CID 1237614) has the molecular formula C22H35NO and a molecular weight of 329.53 g/mol. Its IUPAC name is trans-(1R,2R)-2-(4-tert-butylphenyl)-N,N-bis(2-methylpropyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-(4-tert-butylphenyl)-N,N-bis(2-methylpropyl)cyclopropane-1-carboxamide
PubChem CID1237614
Molecular FormulaC22H35NO
Molecular Weight329.53 g/mol
Exact Mass329.27
IUPAC Nametrans-(1R,2R)-2-(4-tert-butylphenyl)-N,N-bis(2-methylpropyl)cyclopropane-1-carboxamide
SMILESCC(C)CN(CC(C)C)C(=O)[C@@H]1C[C@H]1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H35NO/c1-15(2)13-23(14-16(3)4)21(24)20-12-19(20)17-8-10-18(11-9-17)22(5,6)7/h8-11,15-16,19-20H,12-14H2,1-7H3/t19-,20+/m0/s1
InChIKeyYFMWFMCLRQMUIU-VQTJNVASSA-N
XLogP5.23
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.53
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-(4-tert-butylphenyl)-N,N-bis(2-methylpropyl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-2-(4-tert-butylphenyl)-N,N-bis(2-methylpropyl)cyclopropane-1-carboxamide (CID 1237614) is trans-(1R,2R)-2-(4-tert-butylphenyl)-N,N-bis(2-methylpropyl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-2-(4-tert-butylphenyl)-N,N-bis(2-methylpropyl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-2-(4-tert-butylphenyl)-N,N-bis(2-methylpropyl)cyclopropane-1-carboxamide is CC(C)CN(CC(C)C)C(=O)[C@@H]1C[C@H]1c1ccc(C(C)(C)C)cc1.
What is the InChIKey of trans-(1R,2R)-2-(4-tert-butylphenyl)-N,N-bis(2-methylpropyl)cyclopropane-1-carboxamide?
The InChIKey is YFMWFMCLRQMUIU-VQTJNVASSA-N. The full InChI is InChI=1S/C22H35NO/c1-15(2)13-23(14-16(3)4)21(24)20-12-19(20)17-8-10-18(11-9-17)22(5,6)7/h8-11,15-16,19-20H,12-14H2,1-7H3/t19-,20+/m0/s1.
What are the key properties of trans-(1R,2R)-2-(4-tert-butylphenyl)-N,N-bis(2-methylpropyl)cyclopropane-1-carboxamide?
trans-(1R,2R)-2-(4-tert-butylphenyl)-N,N-bis(2-methylpropyl)cyclopropane-1-carboxamide has a molecular weight of 329.53 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-(4-tert-butylphenyl)-N,N-bis(2-methylpropyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 1237614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).