N-[(1R,2R,6S)-6-[3-(2-chloro-6-methylanilino)propylamino]-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide

C23H36ClN3O2 — CID 141297875

IUPACN-[(1R,2R,6S)-6-[3-(2-chloro-6-methylanilino)propylamino]-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide
SMILESCCC(CC)O[C@@H]1C=CC[C@H](NCCCNc2c(C)cccc2Cl)[C@H]1NC(C)=O
InChIInChI=1S/C23H36ClN3O2/c1-5-18(6-2)29-21-13-8-12-20(23(21)27-17(4)28)25-14-9-15-26-22-16(3)10-7-11-19(22)24/h7-8,10-11,13,18,20-21,23,25-26H,5-6,9,12,14-15H2,1-4H3,(H,27,28)/t20-,21+,23+/m0/s1
InChIKeyFHEOEGWQDAFLFT-QZNHQXDQSA-N
MW422.01 g/mol
LogP4.45
Rot. Bonds11

About N-[(1R,2R,6S)-6-[3-(2-chloro-6-methylanilino)propylamino]-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide

N-[(1R,2R,6S)-6-[3-(2-chloro-6-methylanilino)propylamino]-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide (PubChem CID 141297875) has the molecular formula C23H36ClN3O2 and a molecular weight of 422.01 g/mol. Its IUPAC name is N-[(1R,2R,6S)-6-[3-(2-chloro-6-methylanilino)propylamino]-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1R,2R,6S)-6-[3-(2-chloro-6-methylanilino)propylamino]-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide
PubChem CID141297875
Molecular FormulaC23H36ClN3O2
Molecular Weight422.01 g/mol
Exact Mass421.25
IUPAC NameN-[(1R,2R,6S)-6-[3-(2-chloro-6-methylanilino)propylamino]-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide
SMILESCCC(CC)O[C@@H]1C=CC[C@H](NCCCNc2c(C)cccc2Cl)[C@H]1NC(C)=O
InChIInChI=1S/C23H36ClN3O2/c1-5-18(6-2)29-21-13-8-12-20(23(21)27-17(4)28)25-14-9-15-26-22-16(3)10-7-11-19(22)24/h7-8,10-11,13,18,20-21,23,25-26H,5-6,9,12,14-15H2,1-4H3,(H,27,28)/t20-,21+,23+/m0/s1
InChIKeyFHEOEGWQDAFLFT-QZNHQXDQSA-N
XLogP4.45
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.01
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,6S)-6-[3-(2-chloro-6-methylanilino)propylamino]-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide?
The IUPAC name of N-[(1R,2R,6S)-6-[3-(2-chloro-6-methylanilino)propylamino]-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide (CID 141297875) is N-[(1R,2R,6S)-6-[3-(2-chloro-6-methylanilino)propylamino]-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide.
What is the SMILES notation for N-[(1R,2R,6S)-6-[3-(2-chloro-6-methylanilino)propylamino]-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide?
The canonical SMILES for N-[(1R,2R,6S)-6-[3-(2-chloro-6-methylanilino)propylamino]-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide is CCC(CC)O[C@@H]1C=CC[C@H](NCCCNc2c(C)cccc2Cl)[C@H]1NC(C)=O.
What is the InChIKey of N-[(1R,2R,6S)-6-[3-(2-chloro-6-methylanilino)propylamino]-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide?
The InChIKey is FHEOEGWQDAFLFT-QZNHQXDQSA-N. The full InChI is InChI=1S/C23H36ClN3O2/c1-5-18(6-2)29-21-13-8-12-20(23(21)27-17(4)28)25-14-9-15-26-22-16(3)10-7-11-19(22)24/h7-8,10-11,13,18,20-21,23,25-26H,5-6,9,12,14-15H2,1-4H3,(H,27,28)/t20-,21+,23+/m0/s1.
What are the key properties of N-[(1R,2R,6S)-6-[3-(2-chloro-6-methylanilino)propylamino]-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide?
N-[(1R,2R,6S)-6-[3-(2-chloro-6-methylanilino)propylamino]-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide has a molecular weight of 422.01 g/mol, XLogP of 4.45, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,6S)-6-[3-(2-chloro-6-methylanilino)propylamino]-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide is sourced from PubChem (CID 141297875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).