2-cyclohexa-1,5-dien-1-yl-N-(5-pyrrolidin-1-yl-2-pyridinyl)acetamide;4-[2-(methylamino)ethyl]benzonitrile

C27H33N5O — CID 155597407

IUPAC2-cyclohexa-1,5-dien-1-yl-N-(5-pyrrolidin-1-yl-2-pyridinyl)acetamide;4-[2-(methylamino)ethyl]benzonitrile
SMILESCNCCc1ccc(C#N)cc1.O=C(CC1=CCCC=C1)Nc1ccc(N2CCCC2)cn1
InChIInChI=1S/C17H21N3O.C10H12N2/c21-17(12-14-6-2-1-3-7-14)19-16-9-8-15(13-18-16)20-10-4-5-11-20;1-12-7-6-9-2-4-10(8-11)5-3-9/h2,6-9,13H,1,3-5,10-12H2,(H,18,19,21);2-5,12H,6-7H2,1H3
InChIKeyMHWQWCCDXUUNSA-UHFFFAOYSA-N
MW443.60 g/mol
LogP4.61
Rot. Bonds7

About 2-cyclohexa-1,5-dien-1-yl-N-(5-pyrrolidin-1-yl-2-pyridinyl)acetamide;4-[2-(methylamino)ethyl]benzonitrile

2-cyclohexa-1,5-dien-1-yl-N-(5-pyrrolidin-1-yl-2-pyridinyl)acetamide;4-[2-(methylamino)ethyl]benzonitrile (PubChem CID 155597407) has the molecular formula C27H33N5O and a molecular weight of 443.60 g/mol. Its IUPAC name is 2-cyclohexa-1,5-dien-1-yl-N-(5-pyrrolidin-1-yl-2-pyridinyl)acetamide;4-[2-(methylamino)ethyl]benzonitrile.

Molecular Properties

Compound Name2-cyclohexa-1,5-dien-1-yl-N-(5-pyrrolidin-1-yl-2-pyridinyl)acetamide;4-[2-(methylamino)ethyl]benzonitrile
PubChem CID155597407
Molecular FormulaC27H33N5O
Molecular Weight443.60 g/mol
Exact Mass443.27
IUPAC Name2-cyclohexa-1,5-dien-1-yl-N-(5-pyrrolidin-1-yl-2-pyridinyl)acetamide;4-[2-(methylamino)ethyl]benzonitrile
SMILESCNCCc1ccc(C#N)cc1.O=C(CC1=CCCC=C1)Nc1ccc(N2CCCC2)cn1
InChIInChI=1S/C17H21N3O.C10H12N2/c21-17(12-14-6-2-1-3-7-14)19-16-9-8-15(13-18-16)20-10-4-5-11-20;1-12-7-6-9-2-4-10(8-11)5-3-9/h2,6-9,13H,1,3-5,10-12H2,(H,18,19,21);2-5,12H,6-7H2,1H3
InChIKeyMHWQWCCDXUUNSA-UHFFFAOYSA-N
XLogP4.61
TPSA81.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.60
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-cyclohexa-1,5-dien-1-yl-N-[5-(2-oxa-7-azaspiro[3.4]octan-7-yl)-2-pyridinyl]acetamide;4-[2-(methylamino)ethyl]benzonitrile
CID 155597349
2-cyclohexa-1,5-dien-1-yl-N-[5-(3-methoxypyrrolidin-1-yl)-2-pyridinyl]acetamide;4-[1-(methylamino)propan-2-yl]benzonitrile
CID 155597334
2-[2-(4-cyanophenyl)ethylamino]-2-cyclohexa-1,5-dien-1-yl-N-[5-(4-formylpiperidin-1-yl)-2-pyridinyl]acetamide;N-ethyl-N-methylethanamine
CID 155597598
N-(5-amino-2-pyridinyl)-2-cyclohexa-1,5-dien-1-ylacetamide;2-(4-methylphenyl)ethanamine
CID 155597486
N-[5-(azepan-1-yl)-2-pyridinyl]propanamide
CID 39072195
2-cyclohexa-1,5-dien-1-yl-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide;3-fluoro-4-[1-(methylamino)propan-2-yl]benzonitrile
CID 155597294
2-[2-(4-cyanophenyl)ethylamino]-2-cyclohexa-1,5-dien-1-yl-N-[5-(2-methyltriazol-4-yl)-2-pyridinyl]acetamide
CID 155597372
(2S)-2-[2-(4-cyanophenyl)ethylamino]-N-[5-(4-methoxy-4-methylpiperidin-1-yl)-2-pyridinyl]-2-phenylacetamide
CID 139426010
3-(3,4-dimethoxyphenyl)-N-(5-pyrrolidin-1-yl-2-pyridinyl)propanamide
CID 32946707
3-[2-(4-cyanophenyl)ethylamino]-N-[5-(4-methyl-5-oxo-1,4-diazepan-1-yl)-2-pyridinyl]-2-phenylpropanamide
CID 139426035
5-(azepan-1-yl)-N-(4-cyanophenyl)pyridine-2-carboxamide
CID 109196949
4-[2-(methylamino)ethyl]benzonitrile;hydrochloride
CID 134690729

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,5-dien-1-yl-N-(5-pyrrolidin-1-yl-2-pyridinyl)acetamide;4-[2-(methylamino)ethyl]benzonitrile?
The IUPAC name of 2-cyclohexa-1,5-dien-1-yl-N-(5-pyrrolidin-1-yl-2-pyridinyl)acetamide;4-[2-(methylamino)ethyl]benzonitrile (CID 155597407) is 2-cyclohexa-1,5-dien-1-yl-N-(5-pyrrolidin-1-yl-2-pyridinyl)acetamide;4-[2-(methylamino)ethyl]benzonitrile.
What is the SMILES notation for 2-cyclohexa-1,5-dien-1-yl-N-(5-pyrrolidin-1-yl-2-pyridinyl)acetamide;4-[2-(methylamino)ethyl]benzonitrile?
The canonical SMILES for 2-cyclohexa-1,5-dien-1-yl-N-(5-pyrrolidin-1-yl-2-pyridinyl)acetamide;4-[2-(methylamino)ethyl]benzonitrile is CNCCc1ccc(C#N)cc1.O=C(CC1=CCCC=C1)Nc1ccc(N2CCCC2)cn1.
What is the InChIKey of 2-cyclohexa-1,5-dien-1-yl-N-(5-pyrrolidin-1-yl-2-pyridinyl)acetamide;4-[2-(methylamino)ethyl]benzonitrile?
The InChIKey is MHWQWCCDXUUNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O.C10H12N2/c21-17(12-14-6-2-1-3-7-14)19-16-9-8-15(13-18-16)20-10-4-5-11-20;1-12-7-6-9-2-4-10(8-11)5-3-9/h2,6-9,13H,1,3-5,10-12H2,(H,18,19,21);2-5,12H,6-7H2,1H3.
What are the key properties of 2-cyclohexa-1,5-dien-1-yl-N-(5-pyrrolidin-1-yl-2-pyridinyl)acetamide;4-[2-(methylamino)ethyl]benzonitrile?
2-cyclohexa-1,5-dien-1-yl-N-(5-pyrrolidin-1-yl-2-pyridinyl)acetamide;4-[2-(methylamino)ethyl]benzonitrile has a molecular weight of 443.60 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,5-dien-1-yl-N-(5-pyrrolidin-1-yl-2-pyridinyl)acetamide;4-[2-(methylamino)ethyl]benzonitrile is sourced from PubChem (CID 155597407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).