3-[6-[(4-tert-butylcyclohexyl)amino]-5-chloro-3-pyridinyl]prop-2-enoic acid

C18H25ClN2O2 — CID 68964926

IUPAC3-[6-[(4-tert-butylcyclohexyl)amino]-5-chloro-3-pyridinyl]prop-2-enoic acid
SMILESCC(C)(C)C1CCC(Nc2ncc(C=CC(=O)O)cc2Cl)CC1
InChIInChI=1S/C18H25ClN2O2/c1-18(2,3)13-5-7-14(8-6-13)21-17-15(19)10-12(11-20-17)4-9-16(22)23/h4,9-11,13-14H,5-8H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyDFVNBBBHZQEOFZ-UHFFFAOYSA-N
MW336.86 g/mol
LogP4.85
Rot. Bonds4

About 3-[6-[(4-tert-butylcyclohexyl)amino]-5-chloro-3-pyridinyl]prop-2-enoic acid

3-[6-[(4-tert-butylcyclohexyl)amino]-5-chloro-3-pyridinyl]prop-2-enoic acid (PubChem CID 68964926) has the molecular formula C18H25ClN2O2 and a molecular weight of 336.86 g/mol. Its IUPAC name is 3-[6-[(4-tert-butylcyclohexyl)amino]-5-chloro-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[6-[(4-tert-butylcyclohexyl)amino]-5-chloro-3-pyridinyl]prop-2-enoic acid
PubChem CID68964926
Molecular FormulaC18H25ClN2O2
Molecular Weight336.86 g/mol
Exact Mass336.16
IUPAC Name3-[6-[(4-tert-butylcyclohexyl)amino]-5-chloro-3-pyridinyl]prop-2-enoic acid
SMILESCC(C)(C)C1CCC(Nc2ncc(C=CC(=O)O)cc2Cl)CC1
InChIInChI=1S/C18H25ClN2O2/c1-18(2,3)13-5-7-14(8-6-13)21-17-15(19)10-12(11-20-17)4-9-16(22)23/h4,9-11,13-14H,5-8H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyDFVNBBBHZQEOFZ-UHFFFAOYSA-N
XLogP4.85
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.86
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(4-tert-butylcyclohexyl)amino]-5-chloro-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[6-[(4-tert-butylcyclohexyl)amino]-5-chloro-3-pyridinyl]prop-2-enoic acid (CID 68964926) is 3-[6-[(4-tert-butylcyclohexyl)amino]-5-chloro-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[6-[(4-tert-butylcyclohexyl)amino]-5-chloro-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[6-[(4-tert-butylcyclohexyl)amino]-5-chloro-3-pyridinyl]prop-2-enoic acid is CC(C)(C)C1CCC(Nc2ncc(C=CC(=O)O)cc2Cl)CC1.
What is the InChIKey of 3-[6-[(4-tert-butylcyclohexyl)amino]-5-chloro-3-pyridinyl]prop-2-enoic acid?
The InChIKey is DFVNBBBHZQEOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O2/c1-18(2,3)13-5-7-14(8-6-13)21-17-15(19)10-12(11-20-17)4-9-16(22)23/h4,9-11,13-14H,5-8H2,1-3H3,(H,20,21)(H,22,23).
What are the key properties of 3-[6-[(4-tert-butylcyclohexyl)amino]-5-chloro-3-pyridinyl]prop-2-enoic acid?
3-[6-[(4-tert-butylcyclohexyl)amino]-5-chloro-3-pyridinyl]prop-2-enoic acid has a molecular weight of 336.86 g/mol, XLogP of 4.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(4-tert-butylcyclohexyl)amino]-5-chloro-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 68964926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).