2-methyl-N-[(1R)-1-[3-[(Z)-1-methyliminobut-2-en-2-yl]-4-propan-2-yloxyphenyl]ethyl]-5-(4-methylpiperazin-1-yl)benzamide;molecular hydrogen

C29H42N4O2 — CID 165115905

IUPAC2-methyl-N-[(1R)-1-[3-[(Z)-1-methyliminobut-2-en-2-yl]-4-propan-2-yloxyphenyl]ethyl]-5-(4-methylpiperazin-1-yl)benzamide;molecular hydrogen
SMILESC/C=C(\C=N\C)c1cc([C@@H](C)NC(=O)c2cc(N3CCN(C)CC3)ccc2C)ccc1OC(C)C.[H][H]
InChIInChI=1S/C29H40N4O2.H2/c1-8-23(19-30-6)27-17-24(10-12-28(27)35-20(2)3)22(5)31-29(34)26-18-25(11-9-21(26)4)33-15-13-32(7)14-16-33;/h8-12,17-20,22H,13-16H2,1-7H3,(H,31,34);1H/b23-8+,30-19+;/t22-;/m1./s1
InChIKeyDMTHNAQPUJPYSQ-DCMNWSKISA-N
MW478.68 g/mol
LogP5.37
Rot. Bonds8

About 2-methyl-N-[(1R)-1-[3-[(Z)-1-methyliminobut-2-en-2-yl]-4-propan-2-yloxyphenyl]ethyl]-5-(4-methylpiperazin-1-yl)benzamide;molecular hydrogen

2-methyl-N-[(1R)-1-[3-[(Z)-1-methyliminobut-2-en-2-yl]-4-propan-2-yloxyphenyl]ethyl]-5-(4-methylpiperazin-1-yl)benzamide;molecular hydrogen (PubChem CID 165115905) has the molecular formula C29H42N4O2 and a molecular weight of 478.68 g/mol. Its IUPAC name is 2-methyl-N-[(1R)-1-[3-[(Z)-1-methyliminobut-2-en-2-yl]-4-propan-2-yloxyphenyl]ethyl]-5-(4-methylpiperazin-1-yl)benzamide;molecular hydrogen.

Molecular Properties

Compound Name2-methyl-N-[(1R)-1-[3-[(Z)-1-methyliminobut-2-en-2-yl]-4-propan-2-yloxyphenyl]ethyl]-5-(4-methylpiperazin-1-yl)benzamide;molecular hydrogen
PubChem CID165115905
Molecular FormulaC29H42N4O2
Molecular Weight478.68 g/mol
Exact Mass478.33
IUPAC Name2-methyl-N-[(1R)-1-[3-[(Z)-1-methyliminobut-2-en-2-yl]-4-propan-2-yloxyphenyl]ethyl]-5-(4-methylpiperazin-1-yl)benzamide;molecular hydrogen
SMILESC/C=C(\C=N\C)c1cc([C@@H](C)NC(=O)c2cc(N3CCN(C)CC3)ccc2C)ccc1OC(C)C.[H][H]
InChIInChI=1S/C29H40N4O2.H2/c1-8-23(19-30-6)27-17-24(10-12-28(27)35-20(2)3)22(5)31-29(34)26-18-25(11-9-21(26)4)33-15-13-32(7)14-16-33;/h8-12,17-20,22H,13-16H2,1-7H3,(H,31,34);1H/b23-8+,30-19+;/t22-;/m1./s1
InChIKeyDMTHNAQPUJPYSQ-DCMNWSKISA-N
XLogP5.37
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.68
LogP ≤ 55.37
H-Bond Donors ≤ 51
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 2-methyl-N-[(1R)-1-[3-[(Z)-1-methyliminobut-2-en-2-yl]-4-propan-2-yloxyphenyl]ethyl]-5-(4-methylpiperazin-1-yl)benzamide;molecular hydrogen?
The IUPAC name of 2-methyl-N-[(1R)-1-[3-[(Z)-1-methyliminobut-2-en-2-yl]-4-propan-2-yloxyphenyl]ethyl]-5-(4-methylpiperazin-1-yl)benzamide;molecular hydrogen (CID 165115905) is 2-methyl-N-[(1R)-1-[3-[(Z)-1-methyliminobut-2-en-2-yl]-4-propan-2-yloxyphenyl]ethyl]-5-(4-methylpiperazin-1-yl)benzamide;molecular hydrogen.
What is the SMILES notation for 2-methyl-N-[(1R)-1-[3-[(Z)-1-methyliminobut-2-en-2-yl]-4-propan-2-yloxyphenyl]ethyl]-5-(4-methylpiperazin-1-yl)benzamide;molecular hydrogen?
The canonical SMILES for 2-methyl-N-[(1R)-1-[3-[(Z)-1-methyliminobut-2-en-2-yl]-4-propan-2-yloxyphenyl]ethyl]-5-(4-methylpiperazin-1-yl)benzamide;molecular hydrogen is C/C=C(\C=N\C)c1cc([C@@H](C)NC(=O)c2cc(N3CCN(C)CC3)ccc2C)ccc1OC(C)C.[H][H].
What is the InChIKey of 2-methyl-N-[(1R)-1-[3-[(Z)-1-methyliminobut-2-en-2-yl]-4-propan-2-yloxyphenyl]ethyl]-5-(4-methylpiperazin-1-yl)benzamide;molecular hydrogen?
The InChIKey is DMTHNAQPUJPYSQ-DCMNWSKISA-N. The full InChI is InChI=1S/C29H40N4O2.H2/c1-8-23(19-30-6)27-17-24(10-12-28(27)35-20(2)3)22(5)31-29(34)26-18-25(11-9-21(26)4)33-15-13-32(7)14-16-33;/h8-12,17-20,22H,13-16H2,1-7H3,(H,31,34);1H/b23-8+,30-19+;/t22-;/m1./s1.
What are the key properties of 2-methyl-N-[(1R)-1-[3-[(Z)-1-methyliminobut-2-en-2-yl]-4-propan-2-yloxyphenyl]ethyl]-5-(4-methylpiperazin-1-yl)benzamide;molecular hydrogen?
2-methyl-N-[(1R)-1-[3-[(Z)-1-methyliminobut-2-en-2-yl]-4-propan-2-yloxyphenyl]ethyl]-5-(4-methylpiperazin-1-yl)benzamide;molecular hydrogen has a molecular weight of 478.68 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(1R)-1-[3-[(Z)-1-methyliminobut-2-en-2-yl]-4-propan-2-yloxyphenyl]ethyl]-5-(4-methylpiperazin-1-yl)benzamide;molecular hydrogen is sourced from PubChem (CID 165115905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).