methyl N-[(4E)-6-amino-3-(propylcarbamoyl)hexa-1,4-dien-3-yl]-N-propylcarbamate

C15H27N3O3 — CID 20545561

IUPACmethyl N-[(4E)-6-amino-3-(propylcarbamoyl)hexa-1,4-dien-3-yl]-N-propylcarbamate
SMILESC=CC(/C=C/CN)(C(=O)NCCC)N(CCC)C(=O)OC
InChIInChI=1S/C15H27N3O3/c1-5-11-17-13(19)15(7-3,9-8-10-16)18(12-6-2)14(20)21-4/h7-9H,3,5-6,10-12,16H2,1-2,4H3,(H,17,19)/b9-8+
InChIKeyPRMDVPXEXFWFHN-CMDGGOBGSA-N
MW297.40 g/mol
LogP1.43
Rot. Bonds9

About methyl N-[(4E)-6-amino-3-(propylcarbamoyl)hexa-1,4-dien-3-yl]-N-propylcarbamate

methyl N-[(4E)-6-amino-3-(propylcarbamoyl)hexa-1,4-dien-3-yl]-N-propylcarbamate (PubChem CID 20545561) has the molecular formula C15H27N3O3 and a molecular weight of 297.40 g/mol. Its IUPAC name is methyl N-[(4E)-6-amino-3-(propylcarbamoyl)hexa-1,4-dien-3-yl]-N-propylcarbamate.

Molecular Properties

Compound Namemethyl N-[(4E)-6-amino-3-(propylcarbamoyl)hexa-1,4-dien-3-yl]-N-propylcarbamate
PubChem CID20545561
Molecular FormulaC15H27N3O3
Molecular Weight297.40 g/mol
Exact Mass297.21
IUPAC Namemethyl N-[(4E)-6-amino-3-(propylcarbamoyl)hexa-1,4-dien-3-yl]-N-propylcarbamate
SMILESC=CC(/C=C/CN)(C(=O)NCCC)N(CCC)C(=O)OC
InChIInChI=1S/C15H27N3O3/c1-5-11-17-13(19)15(7-3,9-8-10-16)18(12-6-2)14(20)21-4/h7-9H,3,5-6,10-12,16H2,1-2,4H3,(H,17,19)/b9-8+
InChIKeyPRMDVPXEXFWFHN-CMDGGOBGSA-N
XLogP1.43
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3,3,3-trifluoro-2-methyl-N-propylpropanamide
CID 79789702
methyl N-(2-cyclopropylethyl)-N-propylcarbamate
CID 147134971
1-N,1-N,1-N-tris(2-aminoethyl)ethane-1,1,1-tricarboxamide
CID 15388023
ethane;prop-1-ene;propylurea
CID 142245891
methyl N-(2-aminoethyl)carbamate;propane
CID 160898455
methyl N-(cyclopropylmethyl)-N-propylcarbamate
CID 115575376
N,N-dimethylmethanamine;N-propylprop-2-enamide;hydrochloride
CID 173003472
methyl N-[2-(dimethylamino)ethyl]-N-propylcarbamate
CID 115612493
N-(2-aminoethyl)-2,3,4,5-tetrahydroxy-N'-propylhexanediamide
CID 91190770
2-methoxy-N-propylprop-2-enamide
CID 55287359
2-methyl-2-(methylamino)-N-propylpropanamide
CID 21365766
3-hydroxy-2,2-dimethyl-N-propylpropanamide
CID 58461027

Frequently Asked Questions

What is the IUPAC name of methyl N-[(4E)-6-amino-3-(propylcarbamoyl)hexa-1,4-dien-3-yl]-N-propylcarbamate?
The IUPAC name of methyl N-[(4E)-6-amino-3-(propylcarbamoyl)hexa-1,4-dien-3-yl]-N-propylcarbamate (CID 20545561) is methyl N-[(4E)-6-amino-3-(propylcarbamoyl)hexa-1,4-dien-3-yl]-N-propylcarbamate.
What is the SMILES notation for methyl N-[(4E)-6-amino-3-(propylcarbamoyl)hexa-1,4-dien-3-yl]-N-propylcarbamate?
The canonical SMILES for methyl N-[(4E)-6-amino-3-(propylcarbamoyl)hexa-1,4-dien-3-yl]-N-propylcarbamate is C=CC(/C=C/CN)(C(=O)NCCC)N(CCC)C(=O)OC.
What is the InChIKey of methyl N-[(4E)-6-amino-3-(propylcarbamoyl)hexa-1,4-dien-3-yl]-N-propylcarbamate?
The InChIKey is PRMDVPXEXFWFHN-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H27N3O3/c1-5-11-17-13(19)15(7-3,9-8-10-16)18(12-6-2)14(20)21-4/h7-9H,3,5-6,10-12,16H2,1-2,4H3,(H,17,19)/b9-8+.
What are the key properties of methyl N-[(4E)-6-amino-3-(propylcarbamoyl)hexa-1,4-dien-3-yl]-N-propylcarbamate?
methyl N-[(4E)-6-amino-3-(propylcarbamoyl)hexa-1,4-dien-3-yl]-N-propylcarbamate has a molecular weight of 297.40 g/mol, XLogP of 1.43, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(4E)-6-amino-3-(propylcarbamoyl)hexa-1,4-dien-3-yl]-N-propylcarbamate is sourced from PubChem (CID 20545561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).