2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N,N'-dipentylpentanediamide

C22H35N3O4 — CID 13421042

IUPAC2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N,N'-dipentylpentanediamide
SMILESCCCCCNC(=O)CCC(NC(=O)/C=C/c1ccco1)C(=O)NCCCCC
InChIInChI=1S/C22H35N3O4/c1-3-5-7-15-23-20(26)14-12-19(22(28)24-16-8-6-4-2)25-21(27)13-11-18-10-9-17-29-18/h9-11,13,17,19H,3-8,12,14-16H2,1-2H3,(H,23,26)(H,24,28)(H,25,27)/b13-11+
InChIKeyLWBQSRWVWHIQAS-ACCUITESSA-N
MW405.54 g/mol
LogP3.17
Rot. Bonds15

About 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N,N'-dipentylpentanediamide

2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N,N'-dipentylpentanediamide (PubChem CID 13421042) has the molecular formula C22H35N3O4 and a molecular weight of 405.54 g/mol. Its IUPAC name is 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N,N'-dipentylpentanediamide.

Molecular Properties

Compound Name2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N,N'-dipentylpentanediamide
PubChem CID13421042
Molecular FormulaC22H35N3O4
Molecular Weight405.54 g/mol
Exact Mass405.26
IUPAC Name2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N,N'-dipentylpentanediamide
SMILESCCCCCNC(=O)CCC(NC(=O)/C=C/c1ccco1)C(=O)NCCCCC
InChIInChI=1S/C22H35N3O4/c1-3-5-7-15-23-20(26)14-12-19(22(28)24-16-8-6-4-2)25-21(27)13-11-18-10-9-17-29-18/h9-11,13,17,19H,3-8,12,14-16H2,1-2H3,(H,23,26)(H,24,28)(H,25,27)/b13-11+
InChIKeyLWBQSRWVWHIQAS-ACCUITESSA-N
XLogP3.17
TPSA100.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(furan-2-yl)-N-hexylprop-2-enamide
CID 3705621
(2S)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-propylpropanamide
CID 7581820
(2S)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]pentanoic acid
CID 107564277
(2S)-2-[[(2S)-6-amino-2-[3-(furan-2-yl)prop-2-enoylamino]hexanoyl]amino]propanoic acid
CID 131849077
(2S)-2-[3-(furan-2-yl)prop-2-enoylamino]pentanedioate
CID 86740992
6-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-methylhexanamide
CID 59509588
(2S)-2-(dodecanoylamino)-N,N'-dioctylpentanediamide
CID 71380986
(2S)-2-(hexanoylamino)-N,N'-dioctadecylpentanediamide
CID 71380985
(2S)-N,N'-dibutyl-2-(octanoylamino)pentanediamide
CID 71362769
(E)-N-(2-ethylhexyl)-3-(furan-2-yl)prop-2-enamide
CID 6382996
[2-(butylamino)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 2429932
5-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]pentanoic acid
CID 62033778

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N,N'-dipentylpentanediamide?
The IUPAC name of 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N,N'-dipentylpentanediamide (CID 13421042) is 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N,N'-dipentylpentanediamide.
What is the SMILES notation for 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N,N'-dipentylpentanediamide?
The canonical SMILES for 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N,N'-dipentylpentanediamide is CCCCCNC(=O)CCC(NC(=O)/C=C/c1ccco1)C(=O)NCCCCC.
What is the InChIKey of 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N,N'-dipentylpentanediamide?
The InChIKey is LWBQSRWVWHIQAS-ACCUITESSA-N. The full InChI is InChI=1S/C22H35N3O4/c1-3-5-7-15-23-20(26)14-12-19(22(28)24-16-8-6-4-2)25-21(27)13-11-18-10-9-17-29-18/h9-11,13,17,19H,3-8,12,14-16H2,1-2H3,(H,23,26)(H,24,28)(H,25,27)/b13-11+.
What are the key properties of 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N,N'-dipentylpentanediamide?
2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N,N'-dipentylpentanediamide has a molecular weight of 405.54 g/mol, XLogP of 3.17, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N,N'-dipentylpentanediamide is sourced from PubChem (CID 13421042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).