acetylene;ethane;(2E)-2-(1-methyl-6-piperidin-4-yl-1,3-diazinan-2-ylidene)-3-(4-phenylmethoxyphenyl)propanamide

C30H42N4O2 — CID 163402559

IUPACacetylene;ethane;(2E)-2-(1-methyl-6-piperidin-4-yl-1,3-diazinan-2-ylidene)-3-(4-phenylmethoxyphenyl)propanamide
SMILESC#C.CC.CN1/C(=C(\Cc2ccc(OCc3ccccc3)cc2)C(N)=O)NCCC1C1CCNCC1
InChIInChI=1S/C26H34N4O2.C2H6.C2H2/c1-30-24(21-11-14-28-15-12-21)13-16-29-26(30)23(25(27)31)17-19-7-9-22(10-8-19)32-18-20-5-3-2-4-6-20;2*1-2/h2-10,21,24,28-29H,11-18H2,1H3,(H2,27,31);1-2H3;1-2H/b26-23+;;
InChIKeyWUYPGPNTFGRENL-KYAAJVPUSA-N
MW490.69 g/mol
LogP4.07
Rot. Bonds7

About acetylene;ethane;(2E)-2-(1-methyl-6-piperidin-4-yl-1,3-diazinan-2-ylidene)-3-(4-phenylmethoxyphenyl)propanamide

acetylene;ethane;(2E)-2-(1-methyl-6-piperidin-4-yl-1,3-diazinan-2-ylidene)-3-(4-phenylmethoxyphenyl)propanamide (PubChem CID 163402559) has the molecular formula C30H42N4O2 and a molecular weight of 490.69 g/mol. Its IUPAC name is acetylene;ethane;(2E)-2-(1-methyl-6-piperidin-4-yl-1,3-diazinan-2-ylidene)-3-(4-phenylmethoxyphenyl)propanamide.

Molecular Properties

Compound Nameacetylene;ethane;(2E)-2-(1-methyl-6-piperidin-4-yl-1,3-diazinan-2-ylidene)-3-(4-phenylmethoxyphenyl)propanamide
PubChem CID163402559
Molecular FormulaC30H42N4O2
Molecular Weight490.69 g/mol
Exact Mass490.33
IUPAC Nameacetylene;ethane;(2E)-2-(1-methyl-6-piperidin-4-yl-1,3-diazinan-2-ylidene)-3-(4-phenylmethoxyphenyl)propanamide
SMILESC#C.CC.CN1/C(=C(\Cc2ccc(OCc3ccccc3)cc2)C(N)=O)NCCC1C1CCNCC1
InChIInChI=1S/C26H34N4O2.C2H6.C2H2/c1-30-24(21-11-14-28-15-12-21)13-16-29-26(30)23(25(27)31)17-19-7-9-22(10-8-19)32-18-20-5-3-2-4-6-20;2*1-2/h2-10,21,24,28-29H,11-18H2,1H3,(H2,27,31);1-2H3;1-2H/b26-23+;;
InChIKeyWUYPGPNTFGRENL-KYAAJVPUSA-N
XLogP4.07
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.69
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(7S)-2-(4-phenylmethoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 163402557
oxalic acid;1-[2-(4-phenylmethoxyphenoxy)ethyl]piperazine
CID 2944466
oxalic acid;1-[3-(4-phenylmethoxyphenoxy)propyl]piperazine
CID 2944148
N-(4-phenylmethoxyphenyl)-2-piperidin-4-ylacetamide;hydrochloride
CID 119669311
N,N-dimethyl-2-(4-phenylmethoxyphenyl)acetamide;ethane
CID 143396477
(E)-3-(4-phenylmethoxyphenyl)-N-piperidin-4-ylprop-2-enamide
CID 127217554
methyl 2-(4-phenylmethoxyphenyl)acetate
CID 2756645
(5S)-2-methyl-5-(4-phenylmethoxyphenyl)pyrrolidine-1-carboxamide
CID 91514351
propan-2-yl 2-(4-phenylmethoxyphenyl)acetate
CID 82550165
2-(4-phenylmethoxyphenyl)ethanethioamide
CID 24702892
2-oxo-2-[(4-phenylmethoxyphenyl)methoxy]acetic acid
CID 57045753
2-oxo-3-(4-phenylmethoxyphenyl)propanoic acid
CID 563772

Frequently Asked Questions

What is the IUPAC name of acetylene;ethane;(2E)-2-(1-methyl-6-piperidin-4-yl-1,3-diazinan-2-ylidene)-3-(4-phenylmethoxyphenyl)propanamide?
The IUPAC name of acetylene;ethane;(2E)-2-(1-methyl-6-piperidin-4-yl-1,3-diazinan-2-ylidene)-3-(4-phenylmethoxyphenyl)propanamide (CID 163402559) is acetylene;ethane;(2E)-2-(1-methyl-6-piperidin-4-yl-1,3-diazinan-2-ylidene)-3-(4-phenylmethoxyphenyl)propanamide.
What is the SMILES notation for acetylene;ethane;(2E)-2-(1-methyl-6-piperidin-4-yl-1,3-diazinan-2-ylidene)-3-(4-phenylmethoxyphenyl)propanamide?
The canonical SMILES for acetylene;ethane;(2E)-2-(1-methyl-6-piperidin-4-yl-1,3-diazinan-2-ylidene)-3-(4-phenylmethoxyphenyl)propanamide is C#C.CC.CN1/C(=C(\Cc2ccc(OCc3ccccc3)cc2)C(N)=O)NCCC1C1CCNCC1.
What is the InChIKey of acetylene;ethane;(2E)-2-(1-methyl-6-piperidin-4-yl-1,3-diazinan-2-ylidene)-3-(4-phenylmethoxyphenyl)propanamide?
The InChIKey is WUYPGPNTFGRENL-KYAAJVPUSA-N. The full InChI is InChI=1S/C26H34N4O2.C2H6.C2H2/c1-30-24(21-11-14-28-15-12-21)13-16-29-26(30)23(25(27)31)17-19-7-9-22(10-8-19)32-18-20-5-3-2-4-6-20;2*1-2/h2-10,21,24,28-29H,11-18H2,1H3,(H2,27,31);1-2H3;1-2H/b26-23+;;.
What are the key properties of acetylene;ethane;(2E)-2-(1-methyl-6-piperidin-4-yl-1,3-diazinan-2-ylidene)-3-(4-phenylmethoxyphenyl)propanamide?
acetylene;ethane;(2E)-2-(1-methyl-6-piperidin-4-yl-1,3-diazinan-2-ylidene)-3-(4-phenylmethoxyphenyl)propanamide has a molecular weight of 490.69 g/mol, XLogP of 4.07, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;ethane;(2E)-2-(1-methyl-6-piperidin-4-yl-1,3-diazinan-2-ylidene)-3-(4-phenylmethoxyphenyl)propanamide is sourced from PubChem (CID 163402559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).