3-chloro-N,N,5-trimethyl-4-[1-[(2E)-2-[[2-methyl-4-(6-methylimino-2,3-dihydro-1H-pyridazin-3-yl)-3-pyridinyl]methylidene]butyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide

C31H39ClN6O — CID 177354447

IUPAC3-chloro-N,N,5-trimethyl-4-[1-[(2E)-2-[[2-methyl-4-(6-methylimino-2,3-dihydro-1H-pyridazin-3-yl)-3-pyridinyl]methylidene]butyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide
SMILESCC/C(=C\c1c(C2C=C/C(=N\C)NN2)ccnc1C)CN1CC=C(c2c(C)cc(C(=O)N(C)C)cc2Cl)CC1
InChIInChI=1S/C31H39ClN6O/c1-7-22(17-26-21(3)34-13-10-25(26)28-8-9-29(33-4)36-35-28)19-38-14-11-23(12-15-38)30-20(2)16-24(18-27(30)32)31(39)37(5)6/h8-11,13,16-18,28,35H,7,12,14-15,19H2,1-6H3,(H,33,36)/b22-17+
InChIKeyHUWPDSSEEGPHEX-OQKWZONESA-N
MW547.15 g/mol
LogP5.37
Rot. Bonds7

About 3-chloro-N,N,5-trimethyl-4-[1-[(2E)-2-[[2-methyl-4-(6-methylimino-2,3-dihydro-1H-pyridazin-3-yl)-3-pyridinyl]methylidene]butyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide

3-chloro-N,N,5-trimethyl-4-[1-[(2E)-2-[[2-methyl-4-(6-methylimino-2,3-dihydro-1H-pyridazin-3-yl)-3-pyridinyl]methylidene]butyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide (PubChem CID 177354447) has the molecular formula C31H39ClN6O and a molecular weight of 547.15 g/mol. Its IUPAC name is 3-chloro-N,N,5-trimethyl-4-[1-[(2E)-2-[[2-methyl-4-(6-methylimino-2,3-dihydro-1H-pyridazin-3-yl)-3-pyridinyl]methylidene]butyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide.

Molecular Properties

Compound Name3-chloro-N,N,5-trimethyl-4-[1-[(2E)-2-[[2-methyl-4-(6-methylimino-2,3-dihydro-1H-pyridazin-3-yl)-3-pyridinyl]methylidene]butyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide
PubChem CID177354447
Molecular FormulaC31H39ClN6O
Molecular Weight547.15 g/mol
Exact Mass546.29
IUPAC Name3-chloro-N,N,5-trimethyl-4-[1-[(2E)-2-[[2-methyl-4-(6-methylimino-2,3-dihydro-1H-pyridazin-3-yl)-3-pyridinyl]methylidene]butyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide
SMILESCC/C(=C\c1c(C2C=C/C(=N\C)NN2)ccnc1C)CN1CC=C(c2c(C)cc(C(=O)N(C)C)cc2Cl)CC1
InChIInChI=1S/C31H39ClN6O/c1-7-22(17-26-21(3)34-13-10-25(26)28-8-9-29(33-4)36-35-28)19-38-14-11-23(12-15-38)30-20(2)16-24(18-27(30)32)31(39)37(5)6/h8-11,13,16-18,28,35H,7,12,14-15,19H2,1-6H3,(H,33,36)/b22-17+
InChIKeyHUWPDSSEEGPHEX-OQKWZONESA-N
XLogP5.37
TPSA72.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.15
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N,N,5-trimethyl-4-[1-[(2E)-2-[[2-methyl-4-(6-methylimino-2,3-dihydro-1H-pyridazin-3-yl)-3-pyridinyl]methylidene]butyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide?
The IUPAC name of 3-chloro-N,N,5-trimethyl-4-[1-[(2E)-2-[[2-methyl-4-(6-methylimino-2,3-dihydro-1H-pyridazin-3-yl)-3-pyridinyl]methylidene]butyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide (CID 177354447) is 3-chloro-N,N,5-trimethyl-4-[1-[(2E)-2-[[2-methyl-4-(6-methylimino-2,3-dihydro-1H-pyridazin-3-yl)-3-pyridinyl]methylidene]butyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide.
What is the SMILES notation for 3-chloro-N,N,5-trimethyl-4-[1-[(2E)-2-[[2-methyl-4-(6-methylimino-2,3-dihydro-1H-pyridazin-3-yl)-3-pyridinyl]methylidene]butyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide?
The canonical SMILES for 3-chloro-N,N,5-trimethyl-4-[1-[(2E)-2-[[2-methyl-4-(6-methylimino-2,3-dihydro-1H-pyridazin-3-yl)-3-pyridinyl]methylidene]butyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide is CC/C(=C\c1c(C2C=C/C(=N\C)NN2)ccnc1C)CN1CC=C(c2c(C)cc(C(=O)N(C)C)cc2Cl)CC1.
What is the InChIKey of 3-chloro-N,N,5-trimethyl-4-[1-[(2E)-2-[[2-methyl-4-(6-methylimino-2,3-dihydro-1H-pyridazin-3-yl)-3-pyridinyl]methylidene]butyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide?
The InChIKey is HUWPDSSEEGPHEX-OQKWZONESA-N. The full InChI is InChI=1S/C31H39ClN6O/c1-7-22(17-26-21(3)34-13-10-25(26)28-8-9-29(33-4)36-35-28)19-38-14-11-23(12-15-38)30-20(2)16-24(18-27(30)32)31(39)37(5)6/h8-11,13,16-18,28,35H,7,12,14-15,19H2,1-6H3,(H,33,36)/b22-17+.
What are the key properties of 3-chloro-N,N,5-trimethyl-4-[1-[(2E)-2-[[2-methyl-4-(6-methylimino-2,3-dihydro-1H-pyridazin-3-yl)-3-pyridinyl]methylidene]butyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide?
3-chloro-N,N,5-trimethyl-4-[1-[(2E)-2-[[2-methyl-4-(6-methylimino-2,3-dihydro-1H-pyridazin-3-yl)-3-pyridinyl]methylidene]butyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide has a molecular weight of 547.15 g/mol, XLogP of 5.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N,N,5-trimethyl-4-[1-[(2E)-2-[[2-methyl-4-(6-methylimino-2,3-dihydro-1H-pyridazin-3-yl)-3-pyridinyl]methylidene]butyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide is sourced from PubChem (CID 177354447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).