3-[[(Z)-but-1-enyl]amino]-N-[4-[1-[4-methyl-5-(methylideneamino)pyrazol-1-yl]ethylamino]butyl]butanamide;ethane;1-ethyl-2-methylcyclohexa-1,3-diene

C32H60N6O — CID 143090475

IUPAC3-[[(Z)-but-1-enyl]amino]-N-[4-[1-[4-methyl-5-(methylideneamino)pyrazol-1-yl]ethylamino]butyl]butanamide;ethane;1-ethyl-2-methylcyclohexa-1,3-diene
SMILESC=Nc1c(C)cnn1C(C)NCCCCNC(=O)CC(C)N/C=C\CC.CC.CC.CCC1=C(C)C=CCC1
InChIInChI=1S/C19H34N6O.C9H14.2C2H6/c1-6-7-10-21-16(3)13-18(26)23-12-9-8-11-22-17(4)25-19(20-5)15(2)14-24-25;1-3-9-7-5-4-6-8(9)2;2*1-2/h7,10,14,16-17,21-22H,5-6,8-9,11-13H2,1-4H3,(H,23,26);4,6H,3,5,7H2,1-2H3;2*1-2H3/b10-7-;;;
InChIKeyDIYQTCUUKXMIPX-SULXSYCDSA-N
MW544.87 g/mol
LogP7.94
Rot. Bonds14

About 3-[[(Z)-but-1-enyl]amino]-N-[4-[1-[4-methyl-5-(methylideneamino)pyrazol-1-yl]ethylamino]butyl]butanamide;ethane;1-ethyl-2-methylcyclohexa-1,3-diene

3-[[(Z)-but-1-enyl]amino]-N-[4-[1-[4-methyl-5-(methylideneamino)pyrazol-1-yl]ethylamino]butyl]butanamide;ethane;1-ethyl-2-methylcyclohexa-1,3-diene (PubChem CID 143090475) has the molecular formula C32H60N6O and a molecular weight of 544.87 g/mol. Its IUPAC name is 3-[[(Z)-but-1-enyl]amino]-N-[4-[1-[4-methyl-5-(methylideneamino)pyrazol-1-yl]ethylamino]butyl]butanamide;ethane;1-ethyl-2-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name3-[[(Z)-but-1-enyl]amino]-N-[4-[1-[4-methyl-5-(methylideneamino)pyrazol-1-yl]ethylamino]butyl]butanamide;ethane;1-ethyl-2-methylcyclohexa-1,3-diene
PubChem CID143090475
Molecular FormulaC32H60N6O
Molecular Weight544.87 g/mol
Exact Mass544.48
IUPAC Name3-[[(Z)-but-1-enyl]amino]-N-[4-[1-[4-methyl-5-(methylideneamino)pyrazol-1-yl]ethylamino]butyl]butanamide;ethane;1-ethyl-2-methylcyclohexa-1,3-diene
SMILESC=Nc1c(C)cnn1C(C)NCCCCNC(=O)CC(C)N/C=C\CC.CC.CC.CCC1=C(C)C=CCC1
InChIInChI=1S/C19H34N6O.C9H14.2C2H6/c1-6-7-10-21-16(3)13-18(26)23-12-9-8-11-22-17(4)25-19(20-5)15(2)14-24-25;1-3-9-7-5-4-6-8(9)2;2*1-2/h7,10,14,16-17,21-22H,5-6,8-9,11-13H2,1-4H3,(H,23,26);4,6H,3,5,7H2,1-2H3;2*1-2H3/b10-7-;;;
InChIKeyDIYQTCUUKXMIPX-SULXSYCDSA-N
XLogP7.94
TPSA83.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.87
LogP ≤ 57.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-but-1-enyl]amino]-N-[4-[1-[4-methyl-5-(methylideneamino)pyrazol-1-yl]ethylamino]butyl]butanamide;ethane;1-ethyl-2-methylcyclohexa-1,3-diene?
The IUPAC name of 3-[[(Z)-but-1-enyl]amino]-N-[4-[1-[4-methyl-5-(methylideneamino)pyrazol-1-yl]ethylamino]butyl]butanamide;ethane;1-ethyl-2-methylcyclohexa-1,3-diene (CID 143090475) is 3-[[(Z)-but-1-enyl]amino]-N-[4-[1-[4-methyl-5-(methylideneamino)pyrazol-1-yl]ethylamino]butyl]butanamide;ethane;1-ethyl-2-methylcyclohexa-1,3-diene.
What is the SMILES notation for 3-[[(Z)-but-1-enyl]amino]-N-[4-[1-[4-methyl-5-(methylideneamino)pyrazol-1-yl]ethylamino]butyl]butanamide;ethane;1-ethyl-2-methylcyclohexa-1,3-diene?
The canonical SMILES for 3-[[(Z)-but-1-enyl]amino]-N-[4-[1-[4-methyl-5-(methylideneamino)pyrazol-1-yl]ethylamino]butyl]butanamide;ethane;1-ethyl-2-methylcyclohexa-1,3-diene is C=Nc1c(C)cnn1C(C)NCCCCNC(=O)CC(C)N/C=C\CC.CC.CC.CCC1=C(C)C=CCC1.
What is the InChIKey of 3-[[(Z)-but-1-enyl]amino]-N-[4-[1-[4-methyl-5-(methylideneamino)pyrazol-1-yl]ethylamino]butyl]butanamide;ethane;1-ethyl-2-methylcyclohexa-1,3-diene?
The InChIKey is DIYQTCUUKXMIPX-SULXSYCDSA-N. The full InChI is InChI=1S/C19H34N6O.C9H14.2C2H6/c1-6-7-10-21-16(3)13-18(26)23-12-9-8-11-22-17(4)25-19(20-5)15(2)14-24-25;1-3-9-7-5-4-6-8(9)2;2*1-2/h7,10,14,16-17,21-22H,5-6,8-9,11-13H2,1-4H3,(H,23,26);4,6H,3,5,7H2,1-2H3;2*1-2H3/b10-7-;;;.
What are the key properties of 3-[[(Z)-but-1-enyl]amino]-N-[4-[1-[4-methyl-5-(methylideneamino)pyrazol-1-yl]ethylamino]butyl]butanamide;ethane;1-ethyl-2-methylcyclohexa-1,3-diene?
3-[[(Z)-but-1-enyl]amino]-N-[4-[1-[4-methyl-5-(methylideneamino)pyrazol-1-yl]ethylamino]butyl]butanamide;ethane;1-ethyl-2-methylcyclohexa-1,3-diene has a molecular weight of 544.87 g/mol, XLogP of 7.94, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-but-1-enyl]amino]-N-[4-[1-[4-methyl-5-(methylideneamino)pyrazol-1-yl]ethylamino]butyl]butanamide;ethane;1-ethyl-2-methylcyclohexa-1,3-diene is sourced from PubChem (CID 143090475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).