N-benzyl-1-(3-chloro-N-prop-2-ynoylanilino)-4-hydroxycyclohexane-1-carboxamide

C23H23ClN2O3 — CID 166631551

IUPACN-benzyl-1-(3-chloro-N-prop-2-ynoylanilino)-4-hydroxycyclohexane-1-carboxamide
SMILESC#CC(=O)N(c1cccc(Cl)c1)C1(C(=O)NCc2ccccc2)CCC(O)CC1
InChIInChI=1S/C23H23ClN2O3/c1-2-21(28)26(19-10-6-9-18(24)15-19)23(13-11-20(27)12-14-23)22(29)25-16-17-7-4-3-5-8-17/h1,3-10,15,20,27H,11-14,16H2,(H,25,29)
InChIKeyIGIIPWUGOIEALJ-UHFFFAOYSA-N
MW410.90 g/mol
LogP3.30
Rot. Bonds5

About N-benzyl-1-(3-chloro-N-prop-2-ynoylanilino)-4-hydroxycyclohexane-1-carboxamide

N-benzyl-1-(3-chloro-N-prop-2-ynoylanilino)-4-hydroxycyclohexane-1-carboxamide (PubChem CID 166631551) has the molecular formula C23H23ClN2O3 and a molecular weight of 410.90 g/mol. Its IUPAC name is N-benzyl-1-(3-chloro-N-prop-2-ynoylanilino)-4-hydroxycyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-(3-chloro-N-prop-2-ynoylanilino)-4-hydroxycyclohexane-1-carboxamide
PubChem CID166631551
Molecular FormulaC23H23ClN2O3
Molecular Weight410.90 g/mol
Exact Mass410.14
IUPAC NameN-benzyl-1-(3-chloro-N-prop-2-ynoylanilino)-4-hydroxycyclohexane-1-carboxamide
SMILESC#CC(=O)N(c1cccc(Cl)c1)C1(C(=O)NCc2ccccc2)CCC(O)CC1
InChIInChI=1S/C23H23ClN2O3/c1-2-21(28)26(19-10-6-9-18(24)15-19)23(13-11-20(27)12-14-23)22(29)25-16-17-7-4-3-5-8-17/h1,3-10,15,20,27H,11-14,16H2,(H,25,29)
InChIKeyIGIIPWUGOIEALJ-UHFFFAOYSA-N
XLogP3.30
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.90
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(3-chloro-N-prop-2-ynoylanilino)-4-hydroxycyclohexane-1-carboxamide?
The IUPAC name of N-benzyl-1-(3-chloro-N-prop-2-ynoylanilino)-4-hydroxycyclohexane-1-carboxamide (CID 166631551) is N-benzyl-1-(3-chloro-N-prop-2-ynoylanilino)-4-hydroxycyclohexane-1-carboxamide.
What is the SMILES notation for N-benzyl-1-(3-chloro-N-prop-2-ynoylanilino)-4-hydroxycyclohexane-1-carboxamide?
The canonical SMILES for N-benzyl-1-(3-chloro-N-prop-2-ynoylanilino)-4-hydroxycyclohexane-1-carboxamide is C#CC(=O)N(c1cccc(Cl)c1)C1(C(=O)NCc2ccccc2)CCC(O)CC1.
What is the InChIKey of N-benzyl-1-(3-chloro-N-prop-2-ynoylanilino)-4-hydroxycyclohexane-1-carboxamide?
The InChIKey is IGIIPWUGOIEALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O3/c1-2-21(28)26(19-10-6-9-18(24)15-19)23(13-11-20(27)12-14-23)22(29)25-16-17-7-4-3-5-8-17/h1,3-10,15,20,27H,11-14,16H2,(H,25,29).
What are the key properties of N-benzyl-1-(3-chloro-N-prop-2-ynoylanilino)-4-hydroxycyclohexane-1-carboxamide?
N-benzyl-1-(3-chloro-N-prop-2-ynoylanilino)-4-hydroxycyclohexane-1-carboxamide has a molecular weight of 410.90 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(3-chloro-N-prop-2-ynoylanilino)-4-hydroxycyclohexane-1-carboxamide is sourced from PubChem (CID 166631551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).