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

C32H58N4O2 — CID 156852618

IUPAC1-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
SMILESC=C(/C=C\C(=C/C)C(C)C)NC1=C(CN(C(C)=O)C(C)C)C=NCC(C)=N1.CC.CCCCOC(C)CC
InChIInChI=1S/C22H34N4O.C8H18O.C2H6/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;1-4-6-7-9-8(3)5-2;1-2/h9-11,13,15-16,24H,6,12,14H2,1-5,7-8H3;8H,4-7H2,1-3H3;1-2H3/b11-10-,20-9+;;
InChIKeyOTRJXUDMEYKYIK-PSVFWFDCSA-N
MW530.84 g/mol
LogP7.89
Rot. Bonds13

About 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

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 (PubChem CID 156852618) has the molecular formula C32H58N4O2 and a molecular weight of 530.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID156852618
Molecular FormulaC32H58N4O2
Molecular Weight530.84 g/mol
Exact Mass530.46
IUPAC Name1-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
SMILESC=C(/C=C\C(=C/C)C(C)C)NC1=C(CN(C(C)=O)C(C)C)C=NCC(C)=N1.CC.CCCCOC(C)CC
InChIInChI=1S/C22H34N4O.C8H18O.C2H6/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;1-4-6-7-9-8(3)5-2;1-2/h9-11,13,15-16,24H,6,12,14H2,1-5,7-8H3;8H,4-7H2,1-3H3;1-2H3/b11-10-,20-9+;;
InChIKeyOTRJXUDMEYKYIK-PSVFWFDCSA-N
XLogP7.89
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.84
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(/C=C\C(=C/C)C(C)C)NC1=C(CN(C(C)=O)C(C)C)C=NCC(C)=N1.CC.CCCCOC(C)CC.
What is the InChIKey of 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?
The InChIKey is OTRJXUDMEYKYIK-PSVFWFDCSA-N. The full InChI is InChI=1S/C22H34N4O.C8H18O.C2H6/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;1-4-6-7-9-8(3)5-2;1-2/h9-11,13,15-16,24H,6,12,14H2,1-5,7-8H3;8H,4-7H2,1-3H3;1-2H3/b11-10-,20-9+;;.
What are the key properties of 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?
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 has a molecular weight of 530.84 g/mol, XLogP of 7.89, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156852618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).