N-[[3-methyl-5-[[(3Z,5Z)-5-propan-2-ylhepta-1,3,5-trien-2-yl]amino]-2H-1,4-diazepin-6-yl]methyl]-N-propan-2-ylacetamide

C22H34N4O — CID 156852619

IUPACN-[[3-methyl-5-[[(3Z,5Z)-5-propan-2-ylhepta-1,3,5-trien-2-yl]amino]-2H-1,4-diazepin-6-yl]methyl]-N-propan-2-ylacetamide
SMILESC=C(/C=C\C(=C/C)C(C)C)NC1=C(CN(C(C)=O)C(C)C)C=NCC(C)=N1
InChIInChI=1S/C22H34N4O/c1-9-20(15(2)3)11-10-17(6)24-22-21(13-23-12-18(7)25-22)14-26(16(4)5)19(8)27/h9-11,13,15-16,24H,6,12,14H2,1-5,7-8H3/b11-10-,20-9+
InChIKeyICRVECCUDKKMMT-CHEAWSPGSA-N
MW370.54 g/mol
LogP4.26
Rot. Bonds8

About N-[[3-methyl-5-[[(3Z,5Z)-5-propan-2-ylhepta-1,3,5-trien-2-yl]amino]-2H-1,4-diazepin-6-yl]methyl]-N-propan-2-ylacetamide

N-[[3-methyl-5-[[(3Z,5Z)-5-propan-2-ylhepta-1,3,5-trien-2-yl]amino]-2H-1,4-diazepin-6-yl]methyl]-N-propan-2-ylacetamide (PubChem CID 156852619) has the molecular formula C22H34N4O and a molecular weight of 370.54 g/mol. Its IUPAC name is N-[[3-methyl-5-[[(3Z,5Z)-5-propan-2-ylhepta-1,3,5-trien-2-yl]amino]-2H-1,4-diazepin-6-yl]methyl]-N-propan-2-ylacetamide.

Molecular Properties

Compound NameN-[[3-methyl-5-[[(3Z,5Z)-5-propan-2-ylhepta-1,3,5-trien-2-yl]amino]-2H-1,4-diazepin-6-yl]methyl]-N-propan-2-ylacetamide
PubChem CID156852619
Molecular FormulaC22H34N4O
Molecular Weight370.54 g/mol
Exact Mass370.27
IUPAC NameN-[[3-methyl-5-[[(3Z,5Z)-5-propan-2-ylhepta-1,3,5-trien-2-yl]amino]-2H-1,4-diazepin-6-yl]methyl]-N-propan-2-ylacetamide
SMILESC=C(/C=C\C(=C/C)C(C)C)NC1=C(CN(C(C)=O)C(C)C)C=NCC(C)=N1
InChIInChI=1S/C22H34N4O/c1-9-20(15(2)3)11-10-17(6)24-22-21(13-23-12-18(7)25-22)14-26(16(4)5)19(8)27/h9-11,13,15-16,24H,6,12,14H2,1-5,7-8H3/b11-10-,20-9+
InChIKeyICRVECCUDKKMMT-CHEAWSPGSA-N
XLogP4.26
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[3-methyl-5-[[(3Z,5Z)-5-propan-2-ylhepta-1,3,5-trien-2-yl]amino]-2H-1,4-diazepin-6-yl]methyl]-N-propan-2-ylacetamide with MolForge

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Related Compounds

(5E,7E,9E,10E)-9-[(Z)-1-[1-(4H-azepin-6-yl)butylamino]prop-1-enyl]imino-8-ethenyl-N-methyldodeca-5,7,10-trien-5-amine;N-ethylacetamide
CID 143056548
ethane;N-[(E)-[(Z,2E)-5-methyl-2-propylidenehept-3-enylidene]amino]sulfanyl-6-prop-1-en-2-yl-1,2-dihydropyridin-2-amine;propane;N-prop-2-enylacetamide
CID 143710883
ethane;N-[(2E,4E)-2-methyl-4-[6-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-2-oxo-1H-pyrimidin-4-yl]hepta-2,4,6-trienyl]acetamide
CID 144833569
1-butan-2-yloxybutane;ethane;N-[[3-methyl-5-[[(3Z,5Z)-5-propan-2-ylhepta-1,3,5-trien-2-yl]amino]-2H-1,4-diazepin-6-yl]methyl]-N-propan-2-ylacetamide
CID 156852618
N-[[7-ethyl-5-[[(3Z,5Z)-5-propan-2-ylhepta-1,3,5-trien-2-yl]amino]-2H-1,4-diazepin-6-yl]methyl]-N-propan-2-ylformamide
CID 170243851
N-[[3-methyl-5-[[(3Z,5Z)-5-propan-2-ylhepta-1,3,5-trien-2-yl]amino]-2H-1,4-diazepin-6-yl]methyl]acetamide
CID 170243853

Frequently Asked Questions

What is the IUPAC name of N-[[3-methyl-5-[[(3Z,5Z)-5-propan-2-ylhepta-1,3,5-trien-2-yl]amino]-2H-1,4-diazepin-6-yl]methyl]-N-propan-2-ylacetamide?
The IUPAC name of N-[[3-methyl-5-[[(3Z,5Z)-5-propan-2-ylhepta-1,3,5-trien-2-yl]amino]-2H-1,4-diazepin-6-yl]methyl]-N-propan-2-ylacetamide (CID 156852619) is N-[[3-methyl-5-[[(3Z,5Z)-5-propan-2-ylhepta-1,3,5-trien-2-yl]amino]-2H-1,4-diazepin-6-yl]methyl]-N-propan-2-ylacetamide.
What is the SMILES notation for N-[[3-methyl-5-[[(3Z,5Z)-5-propan-2-ylhepta-1,3,5-trien-2-yl]amino]-2H-1,4-diazepin-6-yl]methyl]-N-propan-2-ylacetamide?
The canonical SMILES for N-[[3-methyl-5-[[(3Z,5Z)-5-propan-2-ylhepta-1,3,5-trien-2-yl]amino]-2H-1,4-diazepin-6-yl]methyl]-N-propan-2-ylacetamide is C=C(/C=C\C(=C/C)C(C)C)NC1=C(CN(C(C)=O)C(C)C)C=NCC(C)=N1.
What is the InChIKey of N-[[3-methyl-5-[[(3Z,5Z)-5-propan-2-ylhepta-1,3,5-trien-2-yl]amino]-2H-1,4-diazepin-6-yl]methyl]-N-propan-2-ylacetamide?
The InChIKey is ICRVECCUDKKMMT-CHEAWSPGSA-N. The full InChI is InChI=1S/C22H34N4O/c1-9-20(15(2)3)11-10-17(6)24-22-21(13-23-12-18(7)25-22)14-26(16(4)5)19(8)27/h9-11,13,15-16,24H,6,12,14H2,1-5,7-8H3/b11-10-,20-9+.
What are the key properties of N-[[3-methyl-5-[[(3Z,5Z)-5-propan-2-ylhepta-1,3,5-trien-2-yl]amino]-2H-1,4-diazepin-6-yl]methyl]-N-propan-2-ylacetamide?
N-[[3-methyl-5-[[(3Z,5Z)-5-propan-2-ylhepta-1,3,5-trien-2-yl]amino]-2H-1,4-diazepin-6-yl]methyl]-N-propan-2-ylacetamide has a molecular weight of 370.54 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methyl-5-[[(3Z,5Z)-5-propan-2-ylhepta-1,3,5-trien-2-yl]amino]-2H-1,4-diazepin-6-yl]methyl]-N-propan-2-ylacetamide is sourced from PubChem (CID 156852619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).