N-[3-(3-hydroxypropanoylamino)propyl]-4-methoxycyclohexa-2,4-diene-1-carboxamide

C14H22N2O4 — CID 163569811

IUPACN-[3-(3-hydroxypropanoylamino)propyl]-4-methoxycyclohexa-2,4-diene-1-carboxamide
SMILESCOC1=CCC(C(=O)NCCCNC(=O)CCO)C=C1
InChIInChI=1S/C14H22N2O4/c1-20-12-5-3-11(4-6-12)14(19)16-9-2-8-15-13(18)7-10-17/h3,5-6,11,17H,2,4,7-10H2,1H3,(H,15,18)(H,16,19)
InChIKeyFYIRKZMLZLJCLR-UHFFFAOYSA-N
MW282.34 g/mol
LogP0.10
Rot. Bonds8

About N-[3-(3-hydroxypropanoylamino)propyl]-4-methoxycyclohexa-2,4-diene-1-carboxamide

N-[3-(3-hydroxypropanoylamino)propyl]-4-methoxycyclohexa-2,4-diene-1-carboxamide (PubChem CID 163569811) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is N-[3-(3-hydroxypropanoylamino)propyl]-4-methoxycyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound NameN-[3-(3-hydroxypropanoylamino)propyl]-4-methoxycyclohexa-2,4-diene-1-carboxamide
PubChem CID163569811
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC NameN-[3-(3-hydroxypropanoylamino)propyl]-4-methoxycyclohexa-2,4-diene-1-carboxamide
SMILESCOC1=CCC(C(=O)NCCCNC(=O)CCO)C=C1
InChIInChI=1S/C14H22N2O4/c1-20-12-5-3-11(4-6-12)14(19)16-9-2-8-15-13(18)7-10-17/h3,5-6,11,17H,2,4,7-10H2,1H3,(H,15,18)(H,16,19)
InChIKeyFYIRKZMLZLJCLR-UHFFFAOYSA-N
XLogP0.10
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-hydroxypropanoylamino)propyl]-4-methoxycyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of N-[3-(3-hydroxypropanoylamino)propyl]-4-methoxycyclohexa-2,4-diene-1-carboxamide (CID 163569811) is N-[3-(3-hydroxypropanoylamino)propyl]-4-methoxycyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for N-[3-(3-hydroxypropanoylamino)propyl]-4-methoxycyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for N-[3-(3-hydroxypropanoylamino)propyl]-4-methoxycyclohexa-2,4-diene-1-carboxamide is COC1=CCC(C(=O)NCCCNC(=O)CCO)C=C1.
What is the InChIKey of N-[3-(3-hydroxypropanoylamino)propyl]-4-methoxycyclohexa-2,4-diene-1-carboxamide?
The InChIKey is FYIRKZMLZLJCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-20-12-5-3-11(4-6-12)14(19)16-9-2-8-15-13(18)7-10-17/h3,5-6,11,17H,2,4,7-10H2,1H3,(H,15,18)(H,16,19).
What are the key properties of N-[3-(3-hydroxypropanoylamino)propyl]-4-methoxycyclohexa-2,4-diene-1-carboxamide?
N-[3-(3-hydroxypropanoylamino)propyl]-4-methoxycyclohexa-2,4-diene-1-carboxamide has a molecular weight of 282.34 g/mol, XLogP of 0.10, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-hydroxypropanoylamino)propyl]-4-methoxycyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 163569811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).