(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-(3-methoxypropyl)prop-2-enamide

C17H27N3O2 — CID 108836820

IUPAC(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-(3-methoxypropyl)prop-2-enamide
SMILESCOCCCNC(=O)/C(C#N)=C\NC(C)C1CC2CCC1C2
InChIInChI=1S/C17H27N3O2/c1-12(16-9-13-4-5-14(16)8-13)20-11-15(10-18)17(21)19-6-3-7-22-2/h11-14,16,20H,3-9H2,1-2H3,(H,19,21)/b15-11-
InChIKeyJIUYVPSSLRSWRQ-PTNGSMBKSA-N
MW305.42 g/mol
LogP1.96
Rot. Bonds8

About (Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-(3-methoxypropyl)prop-2-enamide

(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-(3-methoxypropyl)prop-2-enamide (PubChem CID 108836820) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is (Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-(3-methoxypropyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-(3-methoxypropyl)prop-2-enamide
PubChem CID108836820
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-(3-methoxypropyl)prop-2-enamide
SMILESCOCCCNC(=O)/C(C#N)=C\NC(C)C1CC2CCC1C2
InChIInChI=1S/C17H27N3O2/c1-12(16-9-13-4-5-14(16)8-13)20-11-15(10-18)17(21)19-6-3-7-22-2/h11-14,16,20H,3-9H2,1-2H3,(H,19,21)/b15-11-
InChIKeyJIUYVPSSLRSWRQ-PTNGSMBKSA-N
XLogP1.96
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836447
2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N-(3-methoxypropyl)acetamide
CID 60641272
(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 108863547
2-[[(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846836
4-[[(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108823439
(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-(piperazine-1-carbonyl)prop-2-enenitrile
CID 108820083
(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 108822693
(Z)-2-cyano-3-(3-formamidopropylamino)-N-(3-methoxypropyl)prop-2-enamide
CID 108836740
(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide
CID 108852421
(Z)-2-cyano-3-[2-(dimethylamino)ethylamino]-N-(3-methoxypropyl)prop-2-enamide
CID 108836747
(Z)-2-cyano-3-(3-ethoxypropylamino)-N-(2-methoxyethyl)prop-2-enamide
CID 108833226
N'-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-N-[2-(2-hydroxyethoxy)ethyl]oxamide
CID 108524378

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-(3-methoxypropyl)prop-2-enamide?
The IUPAC name of (Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-(3-methoxypropyl)prop-2-enamide (CID 108836820) is (Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-(3-methoxypropyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-(3-methoxypropyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-(3-methoxypropyl)prop-2-enamide is COCCCNC(=O)/C(C#N)=C\NC(C)C1CC2CCC1C2.
What is the InChIKey of (Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-(3-methoxypropyl)prop-2-enamide?
The InChIKey is JIUYVPSSLRSWRQ-PTNGSMBKSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-12(16-9-13-4-5-14(16)8-13)20-11-15(10-18)17(21)19-6-3-7-22-2/h11-14,16,20H,3-9H2,1-2H3,(H,19,21)/b15-11-.
What are the key properties of (Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-(3-methoxypropyl)prop-2-enamide?
(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-(3-methoxypropyl)prop-2-enamide has a molecular weight of 305.42 g/mol, XLogP of 1.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-(3-methoxypropyl)prop-2-enamide is sourced from PubChem (CID 108836820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).