3-[1-[3-[[(Z)-hept-5-enoyl]amino]propyl]piperidin-4-yl]propyl nitrate

C18H33N3O4 — CID 143381167

IUPAC3-[1-[3-[[(Z)-hept-5-enoyl]amino]propyl]piperidin-4-yl]propyl nitrate
SMILESC/C=C\CCCC(=O)NCCCN1CCC(CCCO[N+](=O)[O-])CC1
InChIInChI=1S/C18H33N3O4/c1-2-3-4-5-9-18(22)19-12-7-13-20-14-10-17(11-15-20)8-6-16-25-21(23)24/h2-3,17H,4-16H2,1H3,(H,19,22)/b3-2-
InChIKeyHKKIBIIIHCPKPR-IHWYPQMZSA-N
MW355.48 g/mol
LogP2.94
Rot. Bonds13

About 3-[1-[3-[[(Z)-hept-5-enoyl]amino]propyl]piperidin-4-yl]propyl nitrate

3-[1-[3-[[(Z)-hept-5-enoyl]amino]propyl]piperidin-4-yl]propyl nitrate (PubChem CID 143381167) has the molecular formula C18H33N3O4 and a molecular weight of 355.48 g/mol. Its IUPAC name is 3-[1-[3-[[(Z)-hept-5-enoyl]amino]propyl]piperidin-4-yl]propyl nitrate.

Molecular Properties

Compound Name3-[1-[3-[[(Z)-hept-5-enoyl]amino]propyl]piperidin-4-yl]propyl nitrate
PubChem CID143381167
Molecular FormulaC18H33N3O4
Molecular Weight355.48 g/mol
Exact Mass355.25
IUPAC Name3-[1-[3-[[(Z)-hept-5-enoyl]amino]propyl]piperidin-4-yl]propyl nitrate
SMILESC/C=C\CCCC(=O)NCCCN1CCC(CCCO[N+](=O)[O-])CC1
InChIInChI=1S/C18H33N3O4/c1-2-3-4-5-9-18(22)19-12-7-13-20-14-10-17(11-15-20)8-6-16-25-21(23)24/h2-3,17H,4-16H2,1H3,(H,19,22)/b3-2-
InChIKeyHKKIBIIIHCPKPR-IHWYPQMZSA-N
XLogP2.94
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-cyclohexylpentylbenzene;3-[4-[3-[[(Z)-hept-5-enoyl]amino]propyl]piperazin-1-yl]propyl nitrate
CID 143381317
3-[1-[3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]propyl]piperidin-4-yl]propyl nitrate
CID 91003716
2-[[(Z)-hept-5-enoyl]amino]ethyl nitrate
CID 143381490
1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;3-[4-[3-[[(Z)-hept-5-enoyl]amino]propyl]piperazin-1-yl]propyl nitrate;methanol
CID 143381377
4-cyclohexyl-N-[3-[4-[3-(4-cyclohexylbutanoylamino)propyl]piperazin-1-yl]propyl]butanamide
CID 70429171
5-cyclopentylpentylbenzene;2-[2-[[(Z)-hept-5-enoyl]amino]ethoxy]ethyl nitrate
CID 143381122
1-cyclopentyldecan-3-one;2-[4-(3-nitrooxypropyl)piperazin-1-yl]ethyl (Z)-hept-5-enoate
CID 143078597
1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;3-[1-(3-formamidopropyl)piperidin-4-yl]propyl nitrate;(Z)-hept-2-ene
CID 143381193
2-[4-(4-methylpentyl)piperidin-1-yl]ethyl nitrate
CID 58782346
2-[4-(7-methyloctyl)piperidin-1-yl]ethyl nitrate
CID 59351933
N-[3-(1-aminoethenylamino)propyl]-3-[4-[3-[1-[3-[3-(1-aminoethenylamino)propylamino]-3-oxopropyl]piperidin-4-yl]propyl]piperidin-1-yl]propanamide
CID 121306066
3-[4-[3-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]propyl]piperazin-1-yl]propyl nitrate
CID 91563240

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-[[(Z)-hept-5-enoyl]amino]propyl]piperidin-4-yl]propyl nitrate?
The IUPAC name of 3-[1-[3-[[(Z)-hept-5-enoyl]amino]propyl]piperidin-4-yl]propyl nitrate (CID 143381167) is 3-[1-[3-[[(Z)-hept-5-enoyl]amino]propyl]piperidin-4-yl]propyl nitrate.
What is the SMILES notation for 3-[1-[3-[[(Z)-hept-5-enoyl]amino]propyl]piperidin-4-yl]propyl nitrate?
The canonical SMILES for 3-[1-[3-[[(Z)-hept-5-enoyl]amino]propyl]piperidin-4-yl]propyl nitrate is C/C=C\CCCC(=O)NCCCN1CCC(CCCO[N+](=O)[O-])CC1.
What is the InChIKey of 3-[1-[3-[[(Z)-hept-5-enoyl]amino]propyl]piperidin-4-yl]propyl nitrate?
The InChIKey is HKKIBIIIHCPKPR-IHWYPQMZSA-N. The full InChI is InChI=1S/C18H33N3O4/c1-2-3-4-5-9-18(22)19-12-7-13-20-14-10-17(11-15-20)8-6-16-25-21(23)24/h2-3,17H,4-16H2,1H3,(H,19,22)/b3-2-.
What are the key properties of 3-[1-[3-[[(Z)-hept-5-enoyl]amino]propyl]piperidin-4-yl]propyl nitrate?
3-[1-[3-[[(Z)-hept-5-enoyl]amino]propyl]piperidin-4-yl]propyl nitrate has a molecular weight of 355.48 g/mol, XLogP of 2.94, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-[[(Z)-hept-5-enoyl]amino]propyl]piperidin-4-yl]propyl nitrate is sourced from PubChem (CID 143381167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).