(E)-3-[6-[[1-(cyclohexylmethyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid

C20H29N3O2 — CID 68961913

IUPAC(E)-3-[6-[[1-(cyclohexylmethyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(NC2CCN(CC3CCCCC3)CC2)nc1
InChIInChI=1S/C20H29N3O2/c24-20(25)9-7-16-6-8-19(21-14-16)22-18-10-12-23(13-11-18)15-17-4-2-1-3-5-17/h6-9,14,17-18H,1-5,10-13,15H2,(H,21,22)(H,24,25)/b9-7+
InChIKeyPATGYAHYNCYGAU-VQHVLOKHSA-N
MW343.47 g/mol
LogP3.64
Rot. Bonds6

About (E)-3-[6-[[1-(cyclohexylmethyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid

(E)-3-[6-[[1-(cyclohexylmethyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid (PubChem CID 68961913) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is (E)-3-[6-[[1-(cyclohexylmethyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-[[1-(cyclohexylmethyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid
PubChem CID68961913
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name(E)-3-[6-[[1-(cyclohexylmethyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(NC2CCN(CC3CCCCC3)CC2)nc1
InChIInChI=1S/C20H29N3O2/c24-20(25)9-7-16-6-8-19(21-14-16)22-18-10-12-23(13-11-18)15-17-4-2-1-3-5-17/h6-9,14,17-18H,1-5,10-13,15H2,(H,21,22)(H,24,25)/b9-7+
InChIKeyPATGYAHYNCYGAU-VQHVLOKHSA-N
XLogP3.64
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[6-[[1-(cyclohexylmethyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid with MolForge

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

Launch Full Analysis

Related Compounds

(E)-3-[6-[[1-(cyclopentylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 87789937
acetic acid;(E)-3-[6-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 87636807
3-[6-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 91180936
3-[6-[(1-benzoylpiperidin-4-yl)amino]-3-pyridinyl]prop-2-enoic acid
CID 68962538
3-[6-(piperidin-4-ylamino)-3-pyridinyl]prop-2-enoic acid;dihydrochloride
CID 68965366
3-[5-chloro-6-[[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68963293
(E)-3-[6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68959173
3-[6-[[(3R)-1-phenylpyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid;hydrochloride
CID 68962447
(E)-3-[6-[[(3R)-1-phenylpyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid;hydrochloride
CID 68962444
3-[6-[[(3R)-1-benzylpiperidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68962344
(E)-3-[6-[[1-(4-fluorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68963274
3-[6-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68960944

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[[1-(cyclohexylmethyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-[[1-(cyclohexylmethyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid (CID 68961913) is (E)-3-[6-[[1-(cyclohexylmethyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-[[1-(cyclohexylmethyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-[[1-(cyclohexylmethyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(NC2CCN(CC3CCCCC3)CC2)nc1.
What is the InChIKey of (E)-3-[6-[[1-(cyclohexylmethyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is PATGYAHYNCYGAU-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H29N3O2/c24-20(25)9-7-16-6-8-19(21-14-16)22-18-10-12-23(13-11-18)15-17-4-2-1-3-5-17/h6-9,14,17-18H,1-5,10-13,15H2,(H,21,22)(H,24,25)/b9-7+.
What are the key properties of (E)-3-[6-[[1-(cyclohexylmethyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid?
(E)-3-[6-[[1-(cyclohexylmethyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 343.47 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-[[1-(cyclohexylmethyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 68961913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).