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

C22H34N4O — CID 170243851

IUPACN-[[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
SMILESC=C(/C=C\C(=C/C)C(C)C)NC1=C(CN(C=O)C(C)C)C(CC)=NCC=N1
InChIInChI=1S/C22H34N4O/c1-8-19(16(3)4)11-10-18(7)25-22-20(14-26(15-27)17(5)6)21(9-2)23-12-13-24-22/h8,10-11,13,15-17,25H,7,9,12,14H2,1-6H3/b11-10-,19-8+
InChIKeyGUTRDFVHBBAPDS-PXNCOTNSSA-N
MW370.54 g/mol
LogP4.26
Rot. Bonds10

About 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

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 (PubChem CID 170243851) has the molecular formula C22H34N4O and a molecular weight of 370.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID170243851
Molecular FormulaC22H34N4O
Molecular Weight370.54 g/mol
Exact Mass370.27
IUPAC NameN-[[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
SMILESC=C(/C=C\C(=C/C)C(C)C)NC1=C(CN(C=O)C(C)C)C(CC)=NCC=N1
InChIInChI=1S/C22H34N4O/c1-8-19(16(3)4)11-10-18(7)25-22-20(14-26(15-27)17(5)6)21(9-2)23-12-13-24-22/h8,10-11,13,15-17,25H,7,9,12,14H2,1-6H3/b11-10-,19-8+
InChIKeyGUTRDFVHBBAPDS-PXNCOTNSSA-N
XLogP4.26
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(/C=C\C(=C/C)C(C)C)NC1=C(CN(C=O)C(C)C)C(CC)=NCC=N1.
What is the InChIKey of 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?
The InChIKey is GUTRDFVHBBAPDS-PXNCOTNSSA-N. The full InChI is InChI=1S/C22H34N4O/c1-8-19(16(3)4)11-10-18(7)25-22-20(14-26(15-27)17(5)6)21(9-2)23-12-13-24-22/h8,10-11,13,15-17,25H,7,9,12,14H2,1-6H3/b11-10-,19-8+.
What are the key properties of 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?
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 has a molecular weight of 370.54 g/mol, XLogP of 4.26, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170243851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).