3,5-ditert-butyl-4-ethyl-N-[1-[(4-methoxyphenyl)methylcarbamoyl]cyclopropyl]benzamide

C29H40N2O3 — CID 67568435

IUPAC3,5-ditert-butyl-4-ethyl-N-[1-[(4-methoxyphenyl)methylcarbamoyl]cyclopropyl]benzamide
SMILESCCc1c(C(C)(C)C)cc(C(=O)NC2(C(=O)NCc3ccc(OC)cc3)CC2)cc1C(C)(C)C
InChIInChI=1S/C29H40N2O3/c1-9-22-23(27(2,3)4)16-20(17-24(22)28(5,6)7)25(32)31-29(14-15-29)26(33)30-18-19-10-12-21(34-8)13-11-19/h10-13,16-17H,9,14-15,18H2,1-8H3,(H,30,33)(H,31,32)
InChIKeyGZRMFYQEYISXOA-UHFFFAOYSA-N
MW464.65 g/mol
LogP5.43
Rot. Bonds7

About 3,5-ditert-butyl-4-ethyl-N-[1-[(4-methoxyphenyl)methylcarbamoyl]cyclopropyl]benzamide

3,5-ditert-butyl-4-ethyl-N-[1-[(4-methoxyphenyl)methylcarbamoyl]cyclopropyl]benzamide (PubChem CID 67568435) has the molecular formula C29H40N2O3 and a molecular weight of 464.65 g/mol. Its IUPAC name is 3,5-ditert-butyl-4-ethyl-N-[1-[(4-methoxyphenyl)methylcarbamoyl]cyclopropyl]benzamide.

Molecular Properties

Compound Name3,5-ditert-butyl-4-ethyl-N-[1-[(4-methoxyphenyl)methylcarbamoyl]cyclopropyl]benzamide
PubChem CID67568435
Molecular FormulaC29H40N2O3
Molecular Weight464.65 g/mol
Exact Mass464.30
IUPAC Name3,5-ditert-butyl-4-ethyl-N-[1-[(4-methoxyphenyl)methylcarbamoyl]cyclopropyl]benzamide
SMILESCCc1c(C(C)(C)C)cc(C(=O)NC2(C(=O)NCc3ccc(OC)cc3)CC2)cc1C(C)(C)C
InChIInChI=1S/C29H40N2O3/c1-9-22-23(27(2,3)4)16-20(17-24(22)28(5,6)7)25(32)31-29(14-15-29)26(33)30-18-19-10-12-21(34-8)13-11-19/h10-13,16-17H,9,14-15,18H2,1-8H3,(H,30,33)(H,31,32)
InChIKeyGZRMFYQEYISXOA-UHFFFAOYSA-N
XLogP5.43
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.65
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-N'-(2-tert-butylphenyl)-1-N-[(4-methoxyphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108976340
6-methoxy-N-[1-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]cyclopropyl]pyridine-2-carboxamide
CID 58487779
N-[1-[[4-(4-methoxy-2-methylanilino)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 59496187
methyl 4-[[1-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]cyclopropyl]amino]-4-oxobutanoate
CID 66792611
N-[(4-methoxyphenyl)methyl]-3,3-dimethylbutanamide
CID 3434751
N-[4-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]oxan-4-yl]pyrimidine-5-carboxamide
CID 70846528
1-hydroxy-N-[(4-methoxyphenyl)methyl]cyclohexane-1-carboxamide
CID 140694545
1-(aminomethyl)-N-[(4-methoxyphenyl)methyl]cyclopropane-1-carboxamide
CID 80588402
[4-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]thian-4-yl]carbamic acid
CID 67534795
1-[3-(dimethylamino)propanoylamino]-N-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methyl]cyclopropane-1-carboxamide
CID 25231369
N-[(4-methoxyphenyl)methyl]naphthalene-2-carboxamide
CID 883831
1-N'-(2,6-diethylphenyl)-1-N-[(4-methoxyphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108976338

Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-4-ethyl-N-[1-[(4-methoxyphenyl)methylcarbamoyl]cyclopropyl]benzamide?
The IUPAC name of 3,5-ditert-butyl-4-ethyl-N-[1-[(4-methoxyphenyl)methylcarbamoyl]cyclopropyl]benzamide (CID 67568435) is 3,5-ditert-butyl-4-ethyl-N-[1-[(4-methoxyphenyl)methylcarbamoyl]cyclopropyl]benzamide.
What is the SMILES notation for 3,5-ditert-butyl-4-ethyl-N-[1-[(4-methoxyphenyl)methylcarbamoyl]cyclopropyl]benzamide?
The canonical SMILES for 3,5-ditert-butyl-4-ethyl-N-[1-[(4-methoxyphenyl)methylcarbamoyl]cyclopropyl]benzamide is CCc1c(C(C)(C)C)cc(C(=O)NC2(C(=O)NCc3ccc(OC)cc3)CC2)cc1C(C)(C)C.
What is the InChIKey of 3,5-ditert-butyl-4-ethyl-N-[1-[(4-methoxyphenyl)methylcarbamoyl]cyclopropyl]benzamide?
The InChIKey is GZRMFYQEYISXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O3/c1-9-22-23(27(2,3)4)16-20(17-24(22)28(5,6)7)25(32)31-29(14-15-29)26(33)30-18-19-10-12-21(34-8)13-11-19/h10-13,16-17H,9,14-15,18H2,1-8H3,(H,30,33)(H,31,32).
What are the key properties of 3,5-ditert-butyl-4-ethyl-N-[1-[(4-methoxyphenyl)methylcarbamoyl]cyclopropyl]benzamide?
3,5-ditert-butyl-4-ethyl-N-[1-[(4-methoxyphenyl)methylcarbamoyl]cyclopropyl]benzamide has a molecular weight of 464.65 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-4-ethyl-N-[1-[(4-methoxyphenyl)methylcarbamoyl]cyclopropyl]benzamide is sourced from PubChem (CID 67568435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).