N-[4-[[(E)-1-anilino-5-(dimethylamino)-3-(methylamino)-1-oxopent-2-en-2-yl]amino]-2,2-dimethyl-4-oxobutyl]-7-chloro-2,3-dihydro-1,4-benzodioxine-5-carboxamide

C29H38ClN5O5 — CID 144906300

IUPACN-[4-[[(E)-1-anilino-5-(dimethylamino)-3-(methylamino)-1-oxopent-2-en-2-yl]amino]-2,2-dimethyl-4-oxobutyl]-7-chloro-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESCN/C(CCN(C)C)=C(/NC(=O)CC(C)(C)CNC(=O)c1cc(Cl)cc2c1OCCO2)C(=O)Nc1ccccc1
InChIInChI=1S/C29H38ClN5O5/c1-29(2,18-32-27(37)21-15-19(30)16-23-26(21)40-14-13-39-23)17-24(36)34-25(22(31-3)11-12-35(4)5)28(38)33-20-9-7-6-8-10-20/h6-10,15-16,31H,11-14,17-18H2,1-5H3,(H,32,37)(H,33,38)(H,34,36)/b25-22+
InChIKeyHVVOMCQPTYBIDI-YYDJUVGSSA-N
MW572.11 g/mol
LogP3.39
Rot. Bonds12

About N-[4-[[(E)-1-anilino-5-(dimethylamino)-3-(methylamino)-1-oxopent-2-en-2-yl]amino]-2,2-dimethyl-4-oxobutyl]-7-chloro-2,3-dihydro-1,4-benzodioxine-5-carboxamide

N-[4-[[(E)-1-anilino-5-(dimethylamino)-3-(methylamino)-1-oxopent-2-en-2-yl]amino]-2,2-dimethyl-4-oxobutyl]-7-chloro-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 144906300) has the molecular formula C29H38ClN5O5 and a molecular weight of 572.11 g/mol. Its IUPAC name is N-[4-[[(E)-1-anilino-5-(dimethylamino)-3-(methylamino)-1-oxopent-2-en-2-yl]amino]-2,2-dimethyl-4-oxobutyl]-7-chloro-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

Molecular Properties

Compound NameN-[4-[[(E)-1-anilino-5-(dimethylamino)-3-(methylamino)-1-oxopent-2-en-2-yl]amino]-2,2-dimethyl-4-oxobutyl]-7-chloro-2,3-dihydro-1,4-benzodioxine-5-carboxamide
PubChem CID144906300
Molecular FormulaC29H38ClN5O5
Molecular Weight572.11 g/mol
Exact Mass571.26
IUPAC NameN-[4-[[(E)-1-anilino-5-(dimethylamino)-3-(methylamino)-1-oxopent-2-en-2-yl]amino]-2,2-dimethyl-4-oxobutyl]-7-chloro-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESCN/C(CCN(C)C)=C(/NC(=O)CC(C)(C)CNC(=O)c1cc(Cl)cc2c1OCCO2)C(=O)Nc1ccccc1
InChIInChI=1S/C29H38ClN5O5/c1-29(2,18-32-27(37)21-15-19(30)16-23-26(21)40-14-13-39-23)17-24(36)34-25(22(31-3)11-12-35(4)5)28(38)33-20-9-7-6-8-10-20/h6-10,15-16,31H,11-14,17-18H2,1-5H3,(H,32,37)(H,33,38)(H,34,36)/b25-22+
InChIKeyHVVOMCQPTYBIDI-YYDJUVGSSA-N
XLogP3.39
TPSA121.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.11
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(E)-1-anilino-5-(dimethylamino)-3-(methylamino)-1-oxopent-2-en-2-yl]amino]-2,2-dimethyl-4-oxobutyl]-7-chloro-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The IUPAC name of N-[4-[[(E)-1-anilino-5-(dimethylamino)-3-(methylamino)-1-oxopent-2-en-2-yl]amino]-2,2-dimethyl-4-oxobutyl]-7-chloro-2,3-dihydro-1,4-benzodioxine-5-carboxamide (CID 144906300) is N-[4-[[(E)-1-anilino-5-(dimethylamino)-3-(methylamino)-1-oxopent-2-en-2-yl]amino]-2,2-dimethyl-4-oxobutyl]-7-chloro-2,3-dihydro-1,4-benzodioxine-5-carboxamide.
What is the SMILES notation for N-[4-[[(E)-1-anilino-5-(dimethylamino)-3-(methylamino)-1-oxopent-2-en-2-yl]amino]-2,2-dimethyl-4-oxobutyl]-7-chloro-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The canonical SMILES for N-[4-[[(E)-1-anilino-5-(dimethylamino)-3-(methylamino)-1-oxopent-2-en-2-yl]amino]-2,2-dimethyl-4-oxobutyl]-7-chloro-2,3-dihydro-1,4-benzodioxine-5-carboxamide is CN/C(CCN(C)C)=C(/NC(=O)CC(C)(C)CNC(=O)c1cc(Cl)cc2c1OCCO2)C(=O)Nc1ccccc1.
What is the InChIKey of N-[4-[[(E)-1-anilino-5-(dimethylamino)-3-(methylamino)-1-oxopent-2-en-2-yl]amino]-2,2-dimethyl-4-oxobutyl]-7-chloro-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The InChIKey is HVVOMCQPTYBIDI-YYDJUVGSSA-N. The full InChI is InChI=1S/C29H38ClN5O5/c1-29(2,18-32-27(37)21-15-19(30)16-23-26(21)40-14-13-39-23)17-24(36)34-25(22(31-3)11-12-35(4)5)28(38)33-20-9-7-6-8-10-20/h6-10,15-16,31H,11-14,17-18H2,1-5H3,(H,32,37)(H,33,38)(H,34,36)/b25-22+.
What are the key properties of N-[4-[[(E)-1-anilino-5-(dimethylamino)-3-(methylamino)-1-oxopent-2-en-2-yl]amino]-2,2-dimethyl-4-oxobutyl]-7-chloro-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
N-[4-[[(E)-1-anilino-5-(dimethylamino)-3-(methylamino)-1-oxopent-2-en-2-yl]amino]-2,2-dimethyl-4-oxobutyl]-7-chloro-2,3-dihydro-1,4-benzodioxine-5-carboxamide has a molecular weight of 572.11 g/mol, XLogP of 3.39, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(E)-1-anilino-5-(dimethylamino)-3-(methylamino)-1-oxopent-2-en-2-yl]amino]-2,2-dimethyl-4-oxobutyl]-7-chloro-2,3-dihydro-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 144906300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).