N-[2-(dimethylamino)ethyl]-4-(4-ethanimidoyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-2(11),3,5,7,9-pentaen-10-yl)benzamide;(3E)-N,3,4-trimethylhexa-3,5-dien-2-imine

C36H45N5O — CID 170610453

IUPACN-[2-(dimethylamino)ethyl]-4-(4-ethanimidoyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-2(11),3,5,7,9-pentaen-10-yl)benzamide;(3E)-N,3,4-trimethylhexa-3,5-dien-2-imine
SMILESC=C/C(C)=C(C)/C(C)=N/C.[H]/N=C(\C)c1cccc2nc(-c3ccc(C(=O)NCCN(C)C)cc3)c3c(c12)C1CCC3C1
InChIInChI=1S/C27H30N4O.C9H15N/c1-16(28)21-5-4-6-22-25(21)23-19-11-12-20(15-19)24(23)26(30-22)17-7-9-18(10-8-17)27(32)29-13-14-31(2)3;1-6-7(2)8(3)9(4)10-5/h4-10,19-20,28H,11-15H2,1-3H3,(H,29,32);6H,1H2,2-5H3/b28-16+;8-7+,10-9+
InChIKeySTONAOOVDZXQJA-MBOSSEBVSA-N
MW563.79 g/mol
LogP7.55
Rot. Bonds8

About N-[2-(dimethylamino)ethyl]-4-(4-ethanimidoyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-2(11),3,5,7,9-pentaen-10-yl)benzamide;(3E)-N,3,4-trimethylhexa-3,5-dien-2-imine

N-[2-(dimethylamino)ethyl]-4-(4-ethanimidoyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-2(11),3,5,7,9-pentaen-10-yl)benzamide;(3E)-N,3,4-trimethylhexa-3,5-dien-2-imine (PubChem CID 170610453) has the molecular formula C36H45N5O and a molecular weight of 563.79 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-(4-ethanimidoyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-2(11),3,5,7,9-pentaen-10-yl)benzamide;(3E)-N,3,4-trimethylhexa-3,5-dien-2-imine.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-4-(4-ethanimidoyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-2(11),3,5,7,9-pentaen-10-yl)benzamide;(3E)-N,3,4-trimethylhexa-3,5-dien-2-imine
PubChem CID170610453
Molecular FormulaC36H45N5O
Molecular Weight563.79 g/mol
Exact Mass563.36
IUPAC NameN-[2-(dimethylamino)ethyl]-4-(4-ethanimidoyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-2(11),3,5,7,9-pentaen-10-yl)benzamide;(3E)-N,3,4-trimethylhexa-3,5-dien-2-imine
SMILESC=C/C(C)=C(C)/C(C)=N/C.[H]/N=C(\C)c1cccc2nc(-c3ccc(C(=O)NCCN(C)C)cc3)c3c(c12)C1CCC3C1
InChIInChI=1S/C27H30N4O.C9H15N/c1-16(28)21-5-4-6-22-25(21)23-19-11-12-20(15-19)24(23)26(30-22)17-7-9-18(10-8-17)27(32)29-13-14-31(2)3;1-6-7(2)8(3)9(4)10-5/h4-10,19-20,28H,11-15H2,1-3H3,(H,29,32);6H,1H2,2-5H3/b28-16+;8-7+,10-9+
InChIKeySTONAOOVDZXQJA-MBOSSEBVSA-N
XLogP7.55
TPSA81.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.79
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-(dimethylamino)ethyl]-4-(4-ethanimidoyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-2(11),3,5,7,9-pentaen-10-yl)benzamide;(3E)-N,3,4-trimethylhexa-3,5-dien-2-imine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-(4-ethanimidoyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-2(11),3,5,7,9-pentaen-10-yl)benzamide;(3E)-N,3,4-trimethylhexa-3,5-dien-2-imine?
The IUPAC name of N-[2-(dimethylamino)ethyl]-4-(4-ethanimidoyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-2(11),3,5,7,9-pentaen-10-yl)benzamide;(3E)-N,3,4-trimethylhexa-3,5-dien-2-imine (CID 170610453) is N-[2-(dimethylamino)ethyl]-4-(4-ethanimidoyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-2(11),3,5,7,9-pentaen-10-yl)benzamide;(3E)-N,3,4-trimethylhexa-3,5-dien-2-imine.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-(4-ethanimidoyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-2(11),3,5,7,9-pentaen-10-yl)benzamide;(3E)-N,3,4-trimethylhexa-3,5-dien-2-imine?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-(4-ethanimidoyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-2(11),3,5,7,9-pentaen-10-yl)benzamide;(3E)-N,3,4-trimethylhexa-3,5-dien-2-imine is C=C/C(C)=C(C)/C(C)=N/C.[H]/N=C(\C)c1cccc2nc(-c3ccc(C(=O)NCCN(C)C)cc3)c3c(c12)C1CCC3C1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-(4-ethanimidoyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-2(11),3,5,7,9-pentaen-10-yl)benzamide;(3E)-N,3,4-trimethylhexa-3,5-dien-2-imine?
The InChIKey is STONAOOVDZXQJA-MBOSSEBVSA-N. The full InChI is InChI=1S/C27H30N4O.C9H15N/c1-16(28)21-5-4-6-22-25(21)23-19-11-12-20(15-19)24(23)26(30-22)17-7-9-18(10-8-17)27(32)29-13-14-31(2)3;1-6-7(2)8(3)9(4)10-5/h4-10,19-20,28H,11-15H2,1-3H3,(H,29,32);6H,1H2,2-5H3/b28-16+;8-7+,10-9+.
What are the key properties of N-[2-(dimethylamino)ethyl]-4-(4-ethanimidoyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-2(11),3,5,7,9-pentaen-10-yl)benzamide;(3E)-N,3,4-trimethylhexa-3,5-dien-2-imine?
N-[2-(dimethylamino)ethyl]-4-(4-ethanimidoyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-2(11),3,5,7,9-pentaen-10-yl)benzamide;(3E)-N,3,4-trimethylhexa-3,5-dien-2-imine has a molecular weight of 563.79 g/mol, XLogP of 7.55, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-4-(4-ethanimidoyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-2(11),3,5,7,9-pentaen-10-yl)benzamide;(3E)-N,3,4-trimethylhexa-3,5-dien-2-imine is sourced from PubChem (CID 170610453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).