N-[(1S,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-4-(2-morpholin-4-ylethoxy)benzamide

C22H30N4O4 — CID 11373344

IUPACN-[(1S,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-4-(2-morpholin-4-ylethoxy)benzamide
SMILESN#CCNC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(OCCN2CCOCC2)cc1
InChIInChI=1S/C22H30N4O4/c23-9-10-24-22(28)19-3-1-2-4-20(19)25-21(27)17-5-7-18(8-6-17)30-16-13-26-11-14-29-15-12-26/h5-8,19-20H,1-4,10-16H2,(H,24,28)(H,25,27)/t19-,20+/m1/s1
InChIKeyIVMHEKDPFIOCJA-UXHICEINSA-N
MW414.51 g/mol
LogP1.33
Rot. Bonds8

About N-[(1S,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-4-(2-morpholin-4-ylethoxy)benzamide

N-[(1S,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-4-(2-morpholin-4-ylethoxy)benzamide (PubChem CID 11373344) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is N-[(1S,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-4-(2-morpholin-4-ylethoxy)benzamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-4-(2-morpholin-4-ylethoxy)benzamide
PubChem CID11373344
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC NameN-[(1S,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-4-(2-morpholin-4-ylethoxy)benzamide
SMILESN#CCNC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(OCCN2CCOCC2)cc1
InChIInChI=1S/C22H30N4O4/c23-9-10-24-22(28)19-3-1-2-4-20(19)25-21(27)17-5-7-18(8-6-17)30-16-13-26-11-14-29-15-12-26/h5-8,19-20H,1-4,10-16H2,(H,24,28)(H,25,27)/t19-,20+/m1/s1
InChIKeyIVMHEKDPFIOCJA-UXHICEINSA-N
XLogP1.33
TPSA103.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-4-(2-morpholin-4-ylethoxy)benzamide?
The IUPAC name of N-[(1S,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-4-(2-morpholin-4-ylethoxy)benzamide (CID 11373344) is N-[(1S,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-4-(2-morpholin-4-ylethoxy)benzamide.
What is the SMILES notation for N-[(1S,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-4-(2-morpholin-4-ylethoxy)benzamide?
The canonical SMILES for N-[(1S,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-4-(2-morpholin-4-ylethoxy)benzamide is N#CCNC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(OCCN2CCOCC2)cc1.
What is the InChIKey of N-[(1S,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-4-(2-morpholin-4-ylethoxy)benzamide?
The InChIKey is IVMHEKDPFIOCJA-UXHICEINSA-N. The full InChI is InChI=1S/C22H30N4O4/c23-9-10-24-22(28)19-3-1-2-4-20(19)25-21(27)17-5-7-18(8-6-17)30-16-13-26-11-14-29-15-12-26/h5-8,19-20H,1-4,10-16H2,(H,24,28)(H,25,27)/t19-,20+/m1/s1.
What are the key properties of N-[(1S,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-4-(2-morpholin-4-ylethoxy)benzamide?
N-[(1S,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-4-(2-morpholin-4-ylethoxy)benzamide has a molecular weight of 414.51 g/mol, XLogP of 1.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-4-(2-morpholin-4-ylethoxy)benzamide is sourced from PubChem (CID 11373344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).