(Z)-1-(4-cyclopropyl-3-pyridinyl)-N-[2-[4-(2-phenylethyl)piperidin-1-yl]ethyl]but-1-en-1-amine

C27H37N3 — CID 142855500

IUPAC(Z)-1-(4-cyclopropyl-3-pyridinyl)-N-[2-[4-(2-phenylethyl)piperidin-1-yl]ethyl]but-1-en-1-amine
SMILESCC/C=C(\NCCN1CCC(CCc2ccccc2)CC1)c1cnccc1C1CC1
InChIInChI=1S/C27H37N3/c1-2-6-27(26-21-28-16-13-25(26)24-11-12-24)29-17-20-30-18-14-23(15-19-30)10-9-22-7-4-3-5-8-22/h3-8,13,16,21,23-24,29H,2,9-12,14-15,17-20H2,1H3/b27-6-
InChIKeyVYTHHRLDQGLFAF-UYOSMMAWSA-N
MW403.61 g/mol
LogP5.64
Rot. Bonds10

About (Z)-1-(4-cyclopropyl-3-pyridinyl)-N-[2-[4-(2-phenylethyl)piperidin-1-yl]ethyl]but-1-en-1-amine

(Z)-1-(4-cyclopropyl-3-pyridinyl)-N-[2-[4-(2-phenylethyl)piperidin-1-yl]ethyl]but-1-en-1-amine (PubChem CID 142855500) has the molecular formula C27H37N3 and a molecular weight of 403.61 g/mol. Its IUPAC name is (Z)-1-(4-cyclopropyl-3-pyridinyl)-N-[2-[4-(2-phenylethyl)piperidin-1-yl]ethyl]but-1-en-1-amine.

Molecular Properties

Compound Name(Z)-1-(4-cyclopropyl-3-pyridinyl)-N-[2-[4-(2-phenylethyl)piperidin-1-yl]ethyl]but-1-en-1-amine
PubChem CID142855500
Molecular FormulaC27H37N3
Molecular Weight403.61 g/mol
Exact Mass403.30
IUPAC Name(Z)-1-(4-cyclopropyl-3-pyridinyl)-N-[2-[4-(2-phenylethyl)piperidin-1-yl]ethyl]but-1-en-1-amine
SMILESCC/C=C(\NCCN1CCC(CCc2ccccc2)CC1)c1cnccc1C1CC1
InChIInChI=1S/C27H37N3/c1-2-6-27(26-21-28-16-13-25(26)24-11-12-24)29-17-20-30-18-14-23(15-19-30)10-9-22-7-4-3-5-8-22/h3-8,13,16,21,23-24,29H,2,9-12,14-15,17-20H2,1H3/b27-6-
InChIKeyVYTHHRLDQGLFAF-UYOSMMAWSA-N
XLogP5.64
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.61
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-(4-cyclopropyl-3-pyridinyl)-N-[2-[4-(2-phenylethyl)piperidin-1-yl]ethyl]but-1-en-1-amine?
The IUPAC name of (Z)-1-(4-cyclopropyl-3-pyridinyl)-N-[2-[4-(2-phenylethyl)piperidin-1-yl]ethyl]but-1-en-1-amine (CID 142855500) is (Z)-1-(4-cyclopropyl-3-pyridinyl)-N-[2-[4-(2-phenylethyl)piperidin-1-yl]ethyl]but-1-en-1-amine.
What is the SMILES notation for (Z)-1-(4-cyclopropyl-3-pyridinyl)-N-[2-[4-(2-phenylethyl)piperidin-1-yl]ethyl]but-1-en-1-amine?
The canonical SMILES for (Z)-1-(4-cyclopropyl-3-pyridinyl)-N-[2-[4-(2-phenylethyl)piperidin-1-yl]ethyl]but-1-en-1-amine is CC/C=C(\NCCN1CCC(CCc2ccccc2)CC1)c1cnccc1C1CC1.
What is the InChIKey of (Z)-1-(4-cyclopropyl-3-pyridinyl)-N-[2-[4-(2-phenylethyl)piperidin-1-yl]ethyl]but-1-en-1-amine?
The InChIKey is VYTHHRLDQGLFAF-UYOSMMAWSA-N. The full InChI is InChI=1S/C27H37N3/c1-2-6-27(26-21-28-16-13-25(26)24-11-12-24)29-17-20-30-18-14-23(15-19-30)10-9-22-7-4-3-5-8-22/h3-8,13,16,21,23-24,29H,2,9-12,14-15,17-20H2,1H3/b27-6-.
What are the key properties of (Z)-1-(4-cyclopropyl-3-pyridinyl)-N-[2-[4-(2-phenylethyl)piperidin-1-yl]ethyl]but-1-en-1-amine?
(Z)-1-(4-cyclopropyl-3-pyridinyl)-N-[2-[4-(2-phenylethyl)piperidin-1-yl]ethyl]but-1-en-1-amine has a molecular weight of 403.61 g/mol, XLogP of 5.64, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(4-cyclopropyl-3-pyridinyl)-N-[2-[4-(2-phenylethyl)piperidin-1-yl]ethyl]but-1-en-1-amine is sourced from PubChem (CID 142855500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).