2-[[2-(tert-butylamino)acetyl]amino]-N,N-dimethyl-5-[5-[(1Z,3E)-3-methyl-1-(methylamino)penta-1,3-dien-2-yl]-3-pyridinyl]benzamide;ethane;(E)-1-methoxyprop-1-ene

C33H51N5O3 — CID 143540563

IUPAC2-[[2-(tert-butylamino)acetyl]amino]-N,N-dimethyl-5-[5-[(1Z,3E)-3-methyl-1-(methylamino)penta-1,3-dien-2-yl]-3-pyridinyl]benzamide;ethane;(E)-1-methoxyprop-1-ene
SMILESC/C=C(C)/C(=C/NC)c1cncc(-c2ccc(NC(=O)CNC(C)(C)C)c(C(=O)N(C)C)c2)c1.C/C=C/OC.CC
InChIInChI=1S/C27H37N5O2.C4H8O.C2H6/c1-9-18(2)23(16-28-6)21-12-20(14-29-15-21)19-10-11-24(22(13-19)26(34)32(7)8)31-25(33)17-30-27(3,4)5;1-3-4-5-2;1-2/h9-16,28,30H,17H2,1-8H3,(H,31,33);3-4H,1-2H3;1-2H3/b18-9+,23-16-;4-3+;
InChIKeyIDICXMGBXYDABP-AJHYTJNZSA-N
MW565.80 g/mol
LogP6.50
Rot. Bonds9

About 2-[[2-(tert-butylamino)acetyl]amino]-N,N-dimethyl-5-[5-[(1Z,3E)-3-methyl-1-(methylamino)penta-1,3-dien-2-yl]-3-pyridinyl]benzamide;ethane;(E)-1-methoxyprop-1-ene

2-[[2-(tert-butylamino)acetyl]amino]-N,N-dimethyl-5-[5-[(1Z,3E)-3-methyl-1-(methylamino)penta-1,3-dien-2-yl]-3-pyridinyl]benzamide;ethane;(E)-1-methoxyprop-1-ene (PubChem CID 143540563) has the molecular formula C33H51N5O3 and a molecular weight of 565.80 g/mol. Its IUPAC name is 2-[[2-(tert-butylamino)acetyl]amino]-N,N-dimethyl-5-[5-[(1Z,3E)-3-methyl-1-(methylamino)penta-1,3-dien-2-yl]-3-pyridinyl]benzamide;ethane;(E)-1-methoxyprop-1-ene.

Molecular Properties

Compound Name2-[[2-(tert-butylamino)acetyl]amino]-N,N-dimethyl-5-[5-[(1Z,3E)-3-methyl-1-(methylamino)penta-1,3-dien-2-yl]-3-pyridinyl]benzamide;ethane;(E)-1-methoxyprop-1-ene
PubChem CID143540563
Molecular FormulaC33H51N5O3
Molecular Weight565.80 g/mol
Exact Mass565.40
IUPAC Name2-[[2-(tert-butylamino)acetyl]amino]-N,N-dimethyl-5-[5-[(1Z,3E)-3-methyl-1-(methylamino)penta-1,3-dien-2-yl]-3-pyridinyl]benzamide;ethane;(E)-1-methoxyprop-1-ene
SMILESC/C=C(C)/C(=C/NC)c1cncc(-c2ccc(NC(=O)CNC(C)(C)C)c(C(=O)N(C)C)c2)c1.C/C=C/OC.CC
InChIInChI=1S/C27H37N5O2.C4H8O.C2H6/c1-9-18(2)23(16-28-6)21-12-20(14-29-15-21)19-10-11-24(22(13-19)26(34)32(7)8)31-25(33)17-30-27(3,4)5;1-3-4-5-2;1-2/h9-16,28,30H,17H2,1-8H3,(H,31,33);3-4H,1-2H3;1-2H3/b18-9+,23-16-;4-3+;
InChIKeyIDICXMGBXYDABP-AJHYTJNZSA-N
XLogP6.50
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.80
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(tert-butylamino)acetyl]amino]-N,N-dimethyl-5-[5-[(1Z,3E)-3-methyl-1-(methylamino)penta-1,3-dien-2-yl]-3-pyridinyl]benzamide;ethane;(E)-1-methoxyprop-1-ene?
The IUPAC name of 2-[[2-(tert-butylamino)acetyl]amino]-N,N-dimethyl-5-[5-[(1Z,3E)-3-methyl-1-(methylamino)penta-1,3-dien-2-yl]-3-pyridinyl]benzamide;ethane;(E)-1-methoxyprop-1-ene (CID 143540563) is 2-[[2-(tert-butylamino)acetyl]amino]-N,N-dimethyl-5-[5-[(1Z,3E)-3-methyl-1-(methylamino)penta-1,3-dien-2-yl]-3-pyridinyl]benzamide;ethane;(E)-1-methoxyprop-1-ene.
What is the SMILES notation for 2-[[2-(tert-butylamino)acetyl]amino]-N,N-dimethyl-5-[5-[(1Z,3E)-3-methyl-1-(methylamino)penta-1,3-dien-2-yl]-3-pyridinyl]benzamide;ethane;(E)-1-methoxyprop-1-ene?
The canonical SMILES for 2-[[2-(tert-butylamino)acetyl]amino]-N,N-dimethyl-5-[5-[(1Z,3E)-3-methyl-1-(methylamino)penta-1,3-dien-2-yl]-3-pyridinyl]benzamide;ethane;(E)-1-methoxyprop-1-ene is C/C=C(C)/C(=C/NC)c1cncc(-c2ccc(NC(=O)CNC(C)(C)C)c(C(=O)N(C)C)c2)c1.C/C=C/OC.CC.
What is the InChIKey of 2-[[2-(tert-butylamino)acetyl]amino]-N,N-dimethyl-5-[5-[(1Z,3E)-3-methyl-1-(methylamino)penta-1,3-dien-2-yl]-3-pyridinyl]benzamide;ethane;(E)-1-methoxyprop-1-ene?
The InChIKey is IDICXMGBXYDABP-AJHYTJNZSA-N. The full InChI is InChI=1S/C27H37N5O2.C4H8O.C2H6/c1-9-18(2)23(16-28-6)21-12-20(14-29-15-21)19-10-11-24(22(13-19)26(34)32(7)8)31-25(33)17-30-27(3,4)5;1-3-4-5-2;1-2/h9-16,28,30H,17H2,1-8H3,(H,31,33);3-4H,1-2H3;1-2H3/b18-9+,23-16-;4-3+;.
What are the key properties of 2-[[2-(tert-butylamino)acetyl]amino]-N,N-dimethyl-5-[5-[(1Z,3E)-3-methyl-1-(methylamino)penta-1,3-dien-2-yl]-3-pyridinyl]benzamide;ethane;(E)-1-methoxyprop-1-ene?
2-[[2-(tert-butylamino)acetyl]amino]-N,N-dimethyl-5-[5-[(1Z,3E)-3-methyl-1-(methylamino)penta-1,3-dien-2-yl]-3-pyridinyl]benzamide;ethane;(E)-1-methoxyprop-1-ene has a molecular weight of 565.80 g/mol, XLogP of 6.50, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(tert-butylamino)acetyl]amino]-N,N-dimethyl-5-[5-[(1Z,3E)-3-methyl-1-(methylamino)penta-1,3-dien-2-yl]-3-pyridinyl]benzamide;ethane;(E)-1-methoxyprop-1-ene is sourced from PubChem (CID 143540563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).