(E)-10-amino-2-[[(3E)-hexa-1,3,5-trien-3-yl]iminomethyl]-3-(methylideneamino)-N-(1-methylpiperidin-4-yl)dec-2-enamide

C24H39N5O — CID 145287757

IUPAC(E)-10-amino-2-[[(3E)-hexa-1,3,5-trien-3-yl]iminomethyl]-3-(methylideneamino)-N-(1-methylpiperidin-4-yl)dec-2-enamide
SMILESC=C/C=C(C=C)/N=C/C(C(=O)NC1CCN(C)CC1)=C(/CCCCCCCN)N=C
InChIInChI=1S/C24H39N5O/c1-5-12-20(6-2)27-19-22(23(26-3)13-10-8-7-9-11-16-25)24(30)28-21-14-17-29(4)18-15-21/h5-6,12,19,21H,1-3,7-11,13-18,25H2,4H3,(H,28,30)/b20-12+,23-22+,27-19+
InChIKeyPQQCRWLOFOKIMH-HDAFBWHKSA-N
MW413.61 g/mol
LogP3.78
Rot. Bonds14

About (E)-10-amino-2-[[(3E)-hexa-1,3,5-trien-3-yl]iminomethyl]-3-(methylideneamino)-N-(1-methylpiperidin-4-yl)dec-2-enamide

(E)-10-amino-2-[[(3E)-hexa-1,3,5-trien-3-yl]iminomethyl]-3-(methylideneamino)-N-(1-methylpiperidin-4-yl)dec-2-enamide (PubChem CID 145287757) has the molecular formula C24H39N5O and a molecular weight of 413.61 g/mol. Its IUPAC name is (E)-10-amino-2-[[(3E)-hexa-1,3,5-trien-3-yl]iminomethyl]-3-(methylideneamino)-N-(1-methylpiperidin-4-yl)dec-2-enamide.

Molecular Properties

Compound Name(E)-10-amino-2-[[(3E)-hexa-1,3,5-trien-3-yl]iminomethyl]-3-(methylideneamino)-N-(1-methylpiperidin-4-yl)dec-2-enamide
PubChem CID145287757
Molecular FormulaC24H39N5O
Molecular Weight413.61 g/mol
Exact Mass413.32
IUPAC Name(E)-10-amino-2-[[(3E)-hexa-1,3,5-trien-3-yl]iminomethyl]-3-(methylideneamino)-N-(1-methylpiperidin-4-yl)dec-2-enamide
SMILESC=C/C=C(C=C)/N=C/C(C(=O)NC1CCN(C)CC1)=C(/CCCCCCCN)N=C
InChIInChI=1S/C24H39N5O/c1-5-12-20(6-2)27-19-22(23(26-3)13-10-8-7-9-11-16-25)24(30)28-21-14-17-29(4)18-15-21/h5-6,12,19,21H,1-3,7-11,13-18,25H2,4H3,(H,28,30)/b20-12+,23-22+,27-19+
InChIKeyPQQCRWLOFOKIMH-HDAFBWHKSA-N
XLogP3.78
TPSA83.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.61
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-10-amino-2-[[(3E)-hexa-1,3,5-trien-3-yl]iminomethyl]-3-(methylideneamino)-N-(1-methylpiperidin-4-yl)dec-2-enamide?
The IUPAC name of (E)-10-amino-2-[[(3E)-hexa-1,3,5-trien-3-yl]iminomethyl]-3-(methylideneamino)-N-(1-methylpiperidin-4-yl)dec-2-enamide (CID 145287757) is (E)-10-amino-2-[[(3E)-hexa-1,3,5-trien-3-yl]iminomethyl]-3-(methylideneamino)-N-(1-methylpiperidin-4-yl)dec-2-enamide.
What is the SMILES notation for (E)-10-amino-2-[[(3E)-hexa-1,3,5-trien-3-yl]iminomethyl]-3-(methylideneamino)-N-(1-methylpiperidin-4-yl)dec-2-enamide?
The canonical SMILES for (E)-10-amino-2-[[(3E)-hexa-1,3,5-trien-3-yl]iminomethyl]-3-(methylideneamino)-N-(1-methylpiperidin-4-yl)dec-2-enamide is C=C/C=C(C=C)/N=C/C(C(=O)NC1CCN(C)CC1)=C(/CCCCCCCN)N=C.
What is the InChIKey of (E)-10-amino-2-[[(3E)-hexa-1,3,5-trien-3-yl]iminomethyl]-3-(methylideneamino)-N-(1-methylpiperidin-4-yl)dec-2-enamide?
The InChIKey is PQQCRWLOFOKIMH-HDAFBWHKSA-N. The full InChI is InChI=1S/C24H39N5O/c1-5-12-20(6-2)27-19-22(23(26-3)13-10-8-7-9-11-16-25)24(30)28-21-14-17-29(4)18-15-21/h5-6,12,19,21H,1-3,7-11,13-18,25H2,4H3,(H,28,30)/b20-12+,23-22+,27-19+.
What are the key properties of (E)-10-amino-2-[[(3E)-hexa-1,3,5-trien-3-yl]iminomethyl]-3-(methylideneamino)-N-(1-methylpiperidin-4-yl)dec-2-enamide?
(E)-10-amino-2-[[(3E)-hexa-1,3,5-trien-3-yl]iminomethyl]-3-(methylideneamino)-N-(1-methylpiperidin-4-yl)dec-2-enamide has a molecular weight of 413.61 g/mol, XLogP of 3.78, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-10-amino-2-[[(3E)-hexa-1,3,5-trien-3-yl]iminomethyl]-3-(methylideneamino)-N-(1-methylpiperidin-4-yl)dec-2-enamide is sourced from PubChem (CID 145287757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).