N-[4-[(3S)-2-methylidene-5-oxo-9-prop-2-enyl-1-propyl-1,4,9-triazaspiro[5.5]undecan-3-yl]butyl]acetamide

C21H36N4O2 — CID 142066823

IUPACN-[4-[(3S)-2-methylidene-5-oxo-9-prop-2-enyl-1-propyl-1,4,9-triazaspiro[5.5]undecan-3-yl]butyl]acetamide
SMILESC=CCN1CCC2(CC1)C(=O)N[C@@H](CCCCNC(C)=O)C(=C)N2CCC
InChIInChI=1S/C21H36N4O2/c1-5-13-24-15-10-21(11-16-24)20(27)23-19(17(3)25(21)14-6-2)9-7-8-12-22-18(4)26/h5,19H,1,3,6-16H2,2,4H3,(H,22,26)(H,23,27)/t19-/m0/s1
InChIKeyJCMVPIFTILDUPW-IBGZPJMESA-N
MW376.55 g/mol
LogP2.04
Rot. Bonds9

About N-[4-[(3S)-2-methylidene-5-oxo-9-prop-2-enyl-1-propyl-1,4,9-triazaspiro[5.5]undecan-3-yl]butyl]acetamide

N-[4-[(3S)-2-methylidene-5-oxo-9-prop-2-enyl-1-propyl-1,4,9-triazaspiro[5.5]undecan-3-yl]butyl]acetamide (PubChem CID 142066823) has the molecular formula C21H36N4O2 and a molecular weight of 376.55 g/mol. Its IUPAC name is N-[4-[(3S)-2-methylidene-5-oxo-9-prop-2-enyl-1-propyl-1,4,9-triazaspiro[5.5]undecan-3-yl]butyl]acetamide.

Molecular Properties

Compound NameN-[4-[(3S)-2-methylidene-5-oxo-9-prop-2-enyl-1-propyl-1,4,9-triazaspiro[5.5]undecan-3-yl]butyl]acetamide
PubChem CID142066823
Molecular FormulaC21H36N4O2
Molecular Weight376.55 g/mol
Exact Mass376.28
IUPAC NameN-[4-[(3S)-2-methylidene-5-oxo-9-prop-2-enyl-1-propyl-1,4,9-triazaspiro[5.5]undecan-3-yl]butyl]acetamide
SMILESC=CCN1CCC2(CC1)C(=O)N[C@@H](CCCCNC(C)=O)C(=C)N2CCC
InChIInChI=1S/C21H36N4O2/c1-5-13-24-15-10-21(11-16-24)20(27)23-19(17(3)25(21)14-6-2)9-7-8-12-22-18(4)26/h5,19H,1,3,6-16H2,2,4H3,(H,22,26)(H,23,27)/t19-/m0/s1
InChIKeyJCMVPIFTILDUPW-IBGZPJMESA-N
XLogP2.04
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2,2-Bis(prop-2-enyl)piperidin-1-yl]-2-oxoethyl]-4-(2,2-dimethylpropyl)piperazin-2-one
CID 56854813
9-[(E)-dec-1-enyl]-3-(2-methylpropyl)-1-propyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 21926225
(3S)-1-[(2S)-6-amino-1-oxo-1-piperazin-1-ylhexan-2-yl]-3-butan-2-yl-4-methyl-5-methylidenepiperazin-2-one
CID 68205342
9-[(E)-dec-2-enyl]-3-(2-methylpropyl)-1-propyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 69838692
9-[(Z)-dec-4-enyl]-3-(2-methylpropyl)-1-propyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 69839304
9-Dec-1-enyl-3-(2-methylpropyl)-1-propyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 73853488
9-[(Z)-dec-1-enyl]-3-(2-methylpropyl)-1-propyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 141591045
1,9-Dimethyl-2-methylidene-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecan-5-one
CID 142066566
(3S)-3-(4-aminobutyl)-9-pent-4-enoyl-1-propyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 142066613
1-Butyl-5-methylidene-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecan-2-one
CID 142066829
ethane;N-[(2S)-1-(ethylamino)-4-[(2S)-2-methylpiperidin-1-yl]-1-oxopent-4-en-2-yl]-4-methylpentanamide;molecular hydrogen
CID 142558253
ethane;(2S)-N-ethyl-2-[(3-methyl-2-oxobutyl)amino]-4-[(2S)-2-methylpiperidin-1-yl]pent-4-enamide;molecular hydrogen
CID 142558292

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S)-2-methylidene-5-oxo-9-prop-2-enyl-1-propyl-1,4,9-triazaspiro[5.5]undecan-3-yl]butyl]acetamide?
The IUPAC name of N-[4-[(3S)-2-methylidene-5-oxo-9-prop-2-enyl-1-propyl-1,4,9-triazaspiro[5.5]undecan-3-yl]butyl]acetamide (CID 142066823) is N-[4-[(3S)-2-methylidene-5-oxo-9-prop-2-enyl-1-propyl-1,4,9-triazaspiro[5.5]undecan-3-yl]butyl]acetamide.
What is the SMILES notation for N-[4-[(3S)-2-methylidene-5-oxo-9-prop-2-enyl-1-propyl-1,4,9-triazaspiro[5.5]undecan-3-yl]butyl]acetamide?
The canonical SMILES for N-[4-[(3S)-2-methylidene-5-oxo-9-prop-2-enyl-1-propyl-1,4,9-triazaspiro[5.5]undecan-3-yl]butyl]acetamide is C=CCN1CCC2(CC1)C(=O)N[C@@H](CCCCNC(C)=O)C(=C)N2CCC.
What is the InChIKey of N-[4-[(3S)-2-methylidene-5-oxo-9-prop-2-enyl-1-propyl-1,4,9-triazaspiro[5.5]undecan-3-yl]butyl]acetamide?
The InChIKey is JCMVPIFTILDUPW-IBGZPJMESA-N. The full InChI is InChI=1S/C21H36N4O2/c1-5-13-24-15-10-21(11-16-24)20(27)23-19(17(3)25(21)14-6-2)9-7-8-12-22-18(4)26/h5,19H,1,3,6-16H2,2,4H3,(H,22,26)(H,23,27)/t19-/m0/s1.
What are the key properties of N-[4-[(3S)-2-methylidene-5-oxo-9-prop-2-enyl-1-propyl-1,4,9-triazaspiro[5.5]undecan-3-yl]butyl]acetamide?
N-[4-[(3S)-2-methylidene-5-oxo-9-prop-2-enyl-1-propyl-1,4,9-triazaspiro[5.5]undecan-3-yl]butyl]acetamide has a molecular weight of 376.55 g/mol, XLogP of 2.04, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3S)-2-methylidene-5-oxo-9-prop-2-enyl-1-propyl-1,4,9-triazaspiro[5.5]undecan-3-yl]butyl]acetamide is sourced from PubChem (CID 142066823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).