2-chloro-N-[1-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide

C23H29ClN4O3 — CID 55797348

IUPAC2-chloro-N-[1-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccccc1Cl)C(=O)NCc1cccc(NC(=O)CN(C)C)c1
InChIInChI=1S/C23H29ClN4O3/c1-15(2)21(27-22(30)18-10-5-6-11-19(18)24)23(31)25-13-16-8-7-9-17(12-16)26-20(29)14-28(3)4/h5-12,15,21H,13-14H2,1-4H3,(H,25,31)(H,26,29)(H,27,30)
InChIKeyULKVUBVJMYEQMU-UHFFFAOYSA-N
MW444.96 g/mol
LogP2.91
Rot. Bonds9

About 2-chloro-N-[1-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide

2-chloro-N-[1-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 55797348) has the molecular formula C23H29ClN4O3 and a molecular weight of 444.96 g/mol. Its IUPAC name is 2-chloro-N-[1-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[1-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID55797348
Molecular FormulaC23H29ClN4O3
Molecular Weight444.96 g/mol
Exact Mass444.19
IUPAC Name2-chloro-N-[1-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccccc1Cl)C(=O)NCc1cccc(NC(=O)CN(C)C)c1
InChIInChI=1S/C23H29ClN4O3/c1-15(2)21(27-22(30)18-10-5-6-11-19(18)24)23(31)25-13-16-8-7-9-17(12-16)26-20(29)14-28(3)4/h5-12,15,21H,13-14H2,1-4H3,(H,25,31)(H,26,29)(H,27,30)
InChIKeyULKVUBVJMYEQMU-UHFFFAOYSA-N
XLogP2.91
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.96
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methylamino]-1-oxopropan-2-yl]benzamide
CID 55869460
2-chloro-N-[(2S)-1-[[3-(cyclopropanecarbonylamino)phenyl]methylamino]-1-oxopropan-2-yl]benzamide
CID 24571435
2-chloro-N-[1-(ethylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 47100101
2-chloro-N-[1-[(4-cyanophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 134035358
N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-2,3-dimethoxybenzamide
CID 55797093
2-chloro-N-[(2S)-3-methyl-1-oxo-1-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]butan-2-yl]benzamide
CID 9300131
2-methyl-N-[3-methyl-1-[(3-methylphenyl)methylamino]-1-oxobutan-2-yl]benzamide
CID 134003542
2-chloro-N-[(2S)-3-methyl-1-oxo-1-(3-sulfamoylanilino)butan-2-yl]benzamide
CID 9068604
2-(dimethylamino)-N-[3-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]phenyl]acetamide;hydroiodide
CID 111126312
2-fluoro-N-[1-[(3-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 46447828
2-chloro-N-[(2S)-1-(3,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 9210229
N-[2-[[3-(butanoylamino)phenyl]methylamino]-2-oxoethyl]-2-chlorobenzamide
CID 51120300

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[1-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide (CID 55797348) is 2-chloro-N-[1-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[1-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[1-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide is CC(C)C(NC(=O)c1ccccc1Cl)C(=O)NCc1cccc(NC(=O)CN(C)C)c1.
What is the InChIKey of 2-chloro-N-[1-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is ULKVUBVJMYEQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O3/c1-15(2)21(27-22(30)18-10-5-6-11-19(18)24)23(31)25-13-16-8-7-9-17(12-16)26-20(29)14-28(3)4/h5-12,15,21H,13-14H2,1-4H3,(H,25,31)(H,26,29)(H,27,30).
What are the key properties of 2-chloro-N-[1-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide?
2-chloro-N-[1-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 444.96 g/mol, XLogP of 2.91, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 55797348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).