N-[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]-3-(1-formylpyrrolidin-2-yl)-3-methoxypropanamide

C18H28N2O3 — CID 177177407

IUPACN-[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]-3-(1-formylpyrrolidin-2-yl)-3-methoxypropanamide
SMILESC=C/C=C\C(=C/C)CCNC(=O)CC(OC)C1CCCN1C=O
InChIInChI=1S/C18H28N2O3/c1-4-6-8-15(5-2)10-11-19-18(22)13-17(23-3)16-9-7-12-20(16)14-21/h4-6,8,14,16-17H,1,7,9-13H2,2-3H3,(H,19,22)/b8-6-,15-5+
InChIKeyWAZIOVZSHITCKC-VWZXJCOGSA-N
MW320.43 g/mol
LogP2.21
Rot. Bonds10

About N-[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]-3-(1-formylpyrrolidin-2-yl)-3-methoxypropanamide

N-[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]-3-(1-formylpyrrolidin-2-yl)-3-methoxypropanamide (PubChem CID 177177407) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is N-[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]-3-(1-formylpyrrolidin-2-yl)-3-methoxypropanamide.

Molecular Properties

Compound NameN-[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]-3-(1-formylpyrrolidin-2-yl)-3-methoxypropanamide
PubChem CID177177407
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC NameN-[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]-3-(1-formylpyrrolidin-2-yl)-3-methoxypropanamide
SMILESC=C/C=C\C(=C/C)CCNC(=O)CC(OC)C1CCCN1C=O
InChIInChI=1S/C18H28N2O3/c1-4-6-8-15(5-2)10-11-19-18(22)13-17(23-3)16-9-7-12-20(16)14-21/h4-6,8,14,16-17H,1,7,9-13H2,2-3H3,(H,19,22)/b8-6-,15-5+
InChIKeyWAZIOVZSHITCKC-VWZXJCOGSA-N
XLogP2.21
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-methoxyethyl)pyrrolidine-1-carbaldehyde
CID 170767969
2-formamido-N-[[(3S,5E)-1-methoxy-3-methyl-1-(1-methylpyrrolidin-2-yl)-5-[(Z)-prop-1-enyl]octa-5,7-dien-4-yl]oxymethyl]acetamide
CID 177180848
methyl N-[(3Z)-3-ethenylhexa-3,5-dienyl]carbamate
CID 154661224
methyl 2-(5-methoxy-1,5-dioxopentan-2-yl)pyrrolidine-1-carboxylate
CID 131862823
(2R)-2-[(1-formylpyrrolidin-2-yl)-methoxymethyl]-3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-(methylamino)-N-(2-phenylethyl)butanamide
CID 174248325
2-[(6Z)-nona-1,6-dien-5-yl]pyrrolidine-1-carbaldehyde
CID 143479343
methyl 2-formyl-3-(1-formylazetidin-2-yl)-3-methoxypropanoate
CID 145062029
(3Z,5Z)-5-ethylidenedodeca-1,3-diene
CID 143713569
methyl 2-prop-2-enylpyrrolidine-1-carboxylate
CID 11062814
methyl 1-ethenylpyrrolidine-2-carboxylate
CID 144567837
methyl 2-(4-methoxy-4-oxobutan-2-yl)pyrrolidine-1-carboxylate
CID 102021668
(2R)-1-formylpyrrolidine-2-carboxamide
CID 144804081

Frequently Asked Questions

What is the IUPAC name of N-[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]-3-(1-formylpyrrolidin-2-yl)-3-methoxypropanamide?
The IUPAC name of N-[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]-3-(1-formylpyrrolidin-2-yl)-3-methoxypropanamide (CID 177177407) is N-[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]-3-(1-formylpyrrolidin-2-yl)-3-methoxypropanamide.
What is the SMILES notation for N-[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]-3-(1-formylpyrrolidin-2-yl)-3-methoxypropanamide?
The canonical SMILES for N-[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]-3-(1-formylpyrrolidin-2-yl)-3-methoxypropanamide is C=C/C=C\C(=C/C)CCNC(=O)CC(OC)C1CCCN1C=O.
What is the InChIKey of N-[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]-3-(1-formylpyrrolidin-2-yl)-3-methoxypropanamide?
The InChIKey is WAZIOVZSHITCKC-VWZXJCOGSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-4-6-8-15(5-2)10-11-19-18(22)13-17(23-3)16-9-7-12-20(16)14-21/h4-6,8,14,16-17H,1,7,9-13H2,2-3H3,(H,19,22)/b8-6-,15-5+.
What are the key properties of N-[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]-3-(1-formylpyrrolidin-2-yl)-3-methoxypropanamide?
N-[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]-3-(1-formylpyrrolidin-2-yl)-3-methoxypropanamide has a molecular weight of 320.43 g/mol, XLogP of 2.21, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]-3-(1-formylpyrrolidin-2-yl)-3-methoxypropanamide is sourced from PubChem (CID 177177407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).