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

C25H44N6O — CID 145287756

IUPAC(E)-10-amino-2-[[(3E)-hexa-1,3,5-trien-3-yl]iminomethyl]-3-(methylideneamino)-N-(1-methylpiperidin-4-yl)dec-2-enamide;methanamine
SMILESC=C/C=C(C=C)/N=C/C(C(=O)NC1CCN(C)CC1)=C(/CCCCCCCN)N=C.CN
InChIInChI=1S/C24H39N5O.CH5N/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;1-2/h5-6,12,19,21H,1-3,7-11,13-18,25H2,4H3,(H,28,30);2H2,1H3/b20-12+,23-22+,27-19+;
InChIKeyJQRPFLKIUUDZKF-XBJHUMLVSA-N
MW444.67 g/mol
LogP3.35
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;methanamine

(E)-10-amino-2-[[(3E)-hexa-1,3,5-trien-3-yl]iminomethyl]-3-(methylideneamino)-N-(1-methylpiperidin-4-yl)dec-2-enamide;methanamine (PubChem CID 145287756) has the molecular formula C25H44N6O and a molecular weight of 444.67 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;methanamine.

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;methanamine
PubChem CID145287756
Molecular FormulaC25H44N6O
Molecular Weight444.67 g/mol
Exact Mass444.36
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;methanamine
SMILESC=C/C=C(C=C)/N=C/C(C(=O)NC1CCN(C)CC1)=C(/CCCCCCCN)N=C.CN
InChIInChI=1S/C24H39N5O.CH5N/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;1-2/h5-6,12,19,21H,1-3,7-11,13-18,25H2,4H3,(H,28,30);2H2,1H3/b20-12+,23-22+,27-19+;
InChIKeyJQRPFLKIUUDZKF-XBJHUMLVSA-N
XLogP3.35
TPSA109.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.67
LogP ≤ 53.35
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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

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Related Compounds

2-[[[(4E)-5-[(2,6-dimethylpiperidin-4-yl)-ethylamino]-4-methyl-3-methylidenehepta-4,6-dien-2-ylidene]amino]methyl]-N-ethyl-3-methylbut-2-enamide
CID 123674323
CID 145014665
CID 145014665
(2E)-N-[(4E,6Z)-5-formamido-2-methylnona-2,4,6-trien-3-yl]-2-[5-[(Z)-1-[(E)-pent-2-en-2-yl]iminobut-2-en-2-yl]-1H-pyridin-2-ylidene]pentanamide;methanimine;octane;propane
CID 170633628
(2E,5Z)-1-[4-[[6-[[(1Z)-buta-1,3-dienyl]-ethylamino]-3-methylcyclohexa-1,5-dien-1-yl]amino]piperidin-1-yl]-2-methyl-4-methylidene-7-prop-2-enyliminohepta-2,5-dien-1-one
CID 144114216
CID 145014666
CID 145014666
(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
N-[(1Z,3E,5Z,7E)-8-methyl-3-(methylamino)-6-methylidene-5-(2-methyliminoethylidene)-9-(2-methylpiperidin-1-yl)nona-1,3,7-trienyl]acetamide
CID 177353064

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;methanamine?
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;methanamine (CID 145287756) is (E)-10-amino-2-[[(3E)-hexa-1,3,5-trien-3-yl]iminomethyl]-3-(methylideneamino)-N-(1-methylpiperidin-4-yl)dec-2-enamide;methanamine.
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;methanamine?
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;methanamine is C=C/C=C(C=C)/N=C/C(C(=O)NC1CCN(C)CC1)=C(/CCCCCCCN)N=C.CN.
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;methanamine?
The InChIKey is JQRPFLKIUUDZKF-XBJHUMLVSA-N. The full InChI is InChI=1S/C24H39N5O.CH5N/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;1-2/h5-6,12,19,21H,1-3,7-11,13-18,25H2,4H3,(H,28,30);2H2,1H3/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;methanamine?
(E)-10-amino-2-[[(3E)-hexa-1,3,5-trien-3-yl]iminomethyl]-3-(methylideneamino)-N-(1-methylpiperidin-4-yl)dec-2-enamide;methanamine has a molecular weight of 444.67 g/mol, XLogP of 3.35, 14 rotatable bonds, 3 hydrogen bond donors, and 6 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;methanamine is sourced from PubChem (CID 145287756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).