N-[2-[[cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]-3,4,5-trimethoxybenzamide

C22H29N3O5 — CID 18417109

IUPACN-[2-[[cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NC2CCCCC2C(=O)NC(C#N)C2CC2)cc(OC)c1OC
InChIInChI=1S/C22H29N3O5/c1-28-18-10-14(11-19(29-2)20(18)30-3)21(26)24-16-7-5-4-6-15(16)22(27)25-17(12-23)13-8-9-13/h10-11,13,15-17H,4-9H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyVNTGKWPHNDTJGS-UHFFFAOYSA-N
MW415.49 g/mol
LogP2.42
Rot. Bonds8

About N-[2-[[cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]-3,4,5-trimethoxybenzamide

N-[2-[[cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]-3,4,5-trimethoxybenzamide (PubChem CID 18417109) has the molecular formula C22H29N3O5 and a molecular weight of 415.49 g/mol. Its IUPAC name is N-[2-[[cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[[cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]-3,4,5-trimethoxybenzamide
PubChem CID18417109
Molecular FormulaC22H29N3O5
Molecular Weight415.49 g/mol
Exact Mass415.21
IUPAC NameN-[2-[[cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NC2CCCCC2C(=O)NC(C#N)C2CC2)cc(OC)c1OC
InChIInChI=1S/C22H29N3O5/c1-28-18-10-14(11-19(29-2)20(18)30-3)21(26)24-16-7-5-4-6-15(16)22(27)25-17(12-23)13-8-9-13/h10-11,13,15-17H,4-9H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyVNTGKWPHNDTJGS-UHFFFAOYSA-N
XLogP2.42
TPSA109.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[2-[[cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]-3,4,5-trimethoxybenzamide (CID 18417109) is N-[2-[[cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[2-[[cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[2-[[cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NC2CCCCC2C(=O)NC(C#N)C2CC2)cc(OC)c1OC.
What is the InChIKey of N-[2-[[cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]-3,4,5-trimethoxybenzamide?
The InChIKey is VNTGKWPHNDTJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5/c1-28-18-10-14(11-19(29-2)20(18)30-3)21(26)24-16-7-5-4-6-15(16)22(27)25-17(12-23)13-8-9-13/h10-11,13,15-17H,4-9H2,1-3H3,(H,24,26)(H,25,27).
What are the key properties of N-[2-[[cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]-3,4,5-trimethoxybenzamide?
N-[2-[[cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]-3,4,5-trimethoxybenzamide has a molecular weight of 415.49 g/mol, XLogP of 2.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 18417109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).