3-[[(1S,5R,6R)-6-acetamido-5-pentan-3-yloxycyclohex-3-en-1-yl]amino]-N-(4-chlorophenyl)propanamide

C22H32ClN3O3 — CID 141297877

IUPAC3-[[(1S,5R,6R)-6-acetamido-5-pentan-3-yloxycyclohex-3-en-1-yl]amino]-N-(4-chlorophenyl)propanamide
SMILESCCC(CC)O[C@@H]1C=CC[C@H](NCCC(=O)Nc2ccc(Cl)cc2)[C@H]1NC(C)=O
InChIInChI=1S/C22H32ClN3O3/c1-4-18(5-2)29-20-8-6-7-19(22(20)25-15(3)27)24-14-13-21(28)26-17-11-9-16(23)10-12-17/h6,8-12,18-20,22,24H,4-5,7,13-14H2,1-3H3,(H,25,27)(H,26,28)/t19-,20+,22+/m0/s1
InChIKeyQEGTZHJHMVOOPC-TUNNFDKTSA-N
MW421.97 g/mol
LogP3.67
Rot. Bonds10

About 3-[[(1S,5R,6R)-6-acetamido-5-pentan-3-yloxycyclohex-3-en-1-yl]amino]-N-(4-chlorophenyl)propanamide

3-[[(1S,5R,6R)-6-acetamido-5-pentan-3-yloxycyclohex-3-en-1-yl]amino]-N-(4-chlorophenyl)propanamide (PubChem CID 141297877) has the molecular formula C22H32ClN3O3 and a molecular weight of 421.97 g/mol. Its IUPAC name is 3-[[(1S,5R,6R)-6-acetamido-5-pentan-3-yloxycyclohex-3-en-1-yl]amino]-N-(4-chlorophenyl)propanamide.

Molecular Properties

Compound Name3-[[(1S,5R,6R)-6-acetamido-5-pentan-3-yloxycyclohex-3-en-1-yl]amino]-N-(4-chlorophenyl)propanamide
PubChem CID141297877
Molecular FormulaC22H32ClN3O3
Molecular Weight421.97 g/mol
Exact Mass421.21
IUPAC Name3-[[(1S,5R,6R)-6-acetamido-5-pentan-3-yloxycyclohex-3-en-1-yl]amino]-N-(4-chlorophenyl)propanamide
SMILESCCC(CC)O[C@@H]1C=CC[C@H](NCCC(=O)Nc2ccc(Cl)cc2)[C@H]1NC(C)=O
InChIInChI=1S/C22H32ClN3O3/c1-4-18(5-2)29-20-8-6-7-19(22(20)25-15(3)27)24-14-13-21(28)26-17-11-9-16(23)10-12-17/h6,8-12,18-20,22,24H,4-5,7,13-14H2,1-3H3,(H,25,27)(H,26,28)/t19-,20+,22+/m0/s1
InChIKeyQEGTZHJHMVOOPC-TUNNFDKTSA-N
XLogP3.67
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.97
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[(1S,5R,6R)-6-acetamido-5-pentan-3-yloxycyclohex-3-en-1-yl]amino]-N-(4-chlorophenyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,5R,6R)-6-acetamido-5-pentan-3-yloxycyclohex-3-en-1-yl]amino]-N-(4-chlorophenyl)propanamide?
The IUPAC name of 3-[[(1S,5R,6R)-6-acetamido-5-pentan-3-yloxycyclohex-3-en-1-yl]amino]-N-(4-chlorophenyl)propanamide (CID 141297877) is 3-[[(1S,5R,6R)-6-acetamido-5-pentan-3-yloxycyclohex-3-en-1-yl]amino]-N-(4-chlorophenyl)propanamide.
What is the SMILES notation for 3-[[(1S,5R,6R)-6-acetamido-5-pentan-3-yloxycyclohex-3-en-1-yl]amino]-N-(4-chlorophenyl)propanamide?
The canonical SMILES for 3-[[(1S,5R,6R)-6-acetamido-5-pentan-3-yloxycyclohex-3-en-1-yl]amino]-N-(4-chlorophenyl)propanamide is CCC(CC)O[C@@H]1C=CC[C@H](NCCC(=O)Nc2ccc(Cl)cc2)[C@H]1NC(C)=O.
What is the InChIKey of 3-[[(1S,5R,6R)-6-acetamido-5-pentan-3-yloxycyclohex-3-en-1-yl]amino]-N-(4-chlorophenyl)propanamide?
The InChIKey is QEGTZHJHMVOOPC-TUNNFDKTSA-N. The full InChI is InChI=1S/C22H32ClN3O3/c1-4-18(5-2)29-20-8-6-7-19(22(20)25-15(3)27)24-14-13-21(28)26-17-11-9-16(23)10-12-17/h6,8-12,18-20,22,24H,4-5,7,13-14H2,1-3H3,(H,25,27)(H,26,28)/t19-,20+,22+/m0/s1.
What are the key properties of 3-[[(1S,5R,6R)-6-acetamido-5-pentan-3-yloxycyclohex-3-en-1-yl]amino]-N-(4-chlorophenyl)propanamide?
3-[[(1S,5R,6R)-6-acetamido-5-pentan-3-yloxycyclohex-3-en-1-yl]amino]-N-(4-chlorophenyl)propanamide has a molecular weight of 421.97 g/mol, XLogP of 3.67, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,5R,6R)-6-acetamido-5-pentan-3-yloxycyclohex-3-en-1-yl]amino]-N-(4-chlorophenyl)propanamide is sourced from PubChem (CID 141297877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).