2-chloro-4,6-dimethylphenol;1-methyl-4-(oxan-4-yl)piperidine;N-[2-[2-[methyl-[1-[1-(2-oxoethylamino)ethenyl]piperidin-4-yl]amino]ethyl]phenyl]formamide

C38H58ClN5O4 — CID 143294522

IUPAC2-chloro-4,6-dimethylphenol;1-methyl-4-(oxan-4-yl)piperidine;N-[2-[2-[methyl-[1-[1-(2-oxoethylamino)ethenyl]piperidin-4-yl]amino]ethyl]phenyl]formamide
SMILESC=C(NCC=O)N1CCC(N(C)CCc2ccccc2NC=O)CC1.CN1CCC(C2CCOCC2)CC1.Cc1cc(C)c(O)c(Cl)c1
InChIInChI=1S/C19H28N4O2.C11H21NO.C8H9ClO/c1-16(20-10-14-24)23-12-8-18(9-13-23)22(2)11-7-17-5-3-4-6-19(17)21-15-25;1-12-6-2-10(3-7-12)11-4-8-13-9-5-11;1-5-3-6(2)8(10)7(9)4-5/h3-6,14-15,18,20H,1,7-13H2,2H3,(H,21,25);10-11H,2-9H2,1H3;3-4,10H,1-2H3
InChIKeyNGSBQWNLYSLMLO-UHFFFAOYSA-N
MW684.37 g/mol
LogP5.87
Rot. Bonds11

About 2-chloro-4,6-dimethylphenol;1-methyl-4-(oxan-4-yl)piperidine;N-[2-[2-[methyl-[1-[1-(2-oxoethylamino)ethenyl]piperidin-4-yl]amino]ethyl]phenyl]formamide

2-chloro-4,6-dimethylphenol;1-methyl-4-(oxan-4-yl)piperidine;N-[2-[2-[methyl-[1-[1-(2-oxoethylamino)ethenyl]piperidin-4-yl]amino]ethyl]phenyl]formamide (PubChem CID 143294522) has the molecular formula C38H58ClN5O4 and a molecular weight of 684.37 g/mol. Its IUPAC name is 2-chloro-4,6-dimethylphenol;1-methyl-4-(oxan-4-yl)piperidine;N-[2-[2-[methyl-[1-[1-(2-oxoethylamino)ethenyl]piperidin-4-yl]amino]ethyl]phenyl]formamide.

Molecular Properties

Compound Name2-chloro-4,6-dimethylphenol;1-methyl-4-(oxan-4-yl)piperidine;N-[2-[2-[methyl-[1-[1-(2-oxoethylamino)ethenyl]piperidin-4-yl]amino]ethyl]phenyl]formamide
PubChem CID143294522
Molecular FormulaC38H58ClN5O4
Molecular Weight684.37 g/mol
Exact Mass683.42
IUPAC Name2-chloro-4,6-dimethylphenol;1-methyl-4-(oxan-4-yl)piperidine;N-[2-[2-[methyl-[1-[1-(2-oxoethylamino)ethenyl]piperidin-4-yl]amino]ethyl]phenyl]formamide
SMILESC=C(NCC=O)N1CCC(N(C)CCc2ccccc2NC=O)CC1.CN1CCC(C2CCOCC2)CC1.Cc1cc(C)c(O)c(Cl)c1
InChIInChI=1S/C19H28N4O2.C11H21NO.C8H9ClO/c1-16(20-10-14-24)23-12-8-18(9-13-23)22(2)11-7-17-5-3-4-6-19(17)21-15-25;1-12-6-2-10(3-7-12)11-4-8-13-9-5-11;1-5-3-6(2)8(10)7(9)4-5/h3-6,14-15,18,20H,1,7-13H2,2H3,(H,21,25);10-11H,2-9H2,1H3;3-4,10H,1-2H3
InChIKeyNGSBQWNLYSLMLO-UHFFFAOYSA-N
XLogP5.87
TPSA97.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.37
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,6-dimethylphenol;1-methyl-4-(oxan-4-yl)piperidine;N-[2-[2-[methyl-[1-[1-(2-oxoethylamino)ethenyl]piperidin-4-yl]amino]ethyl]phenyl]formamide?
The IUPAC name of 2-chloro-4,6-dimethylphenol;1-methyl-4-(oxan-4-yl)piperidine;N-[2-[2-[methyl-[1-[1-(2-oxoethylamino)ethenyl]piperidin-4-yl]amino]ethyl]phenyl]formamide (CID 143294522) is 2-chloro-4,6-dimethylphenol;1-methyl-4-(oxan-4-yl)piperidine;N-[2-[2-[methyl-[1-[1-(2-oxoethylamino)ethenyl]piperidin-4-yl]amino]ethyl]phenyl]formamide.
What is the SMILES notation for 2-chloro-4,6-dimethylphenol;1-methyl-4-(oxan-4-yl)piperidine;N-[2-[2-[methyl-[1-[1-(2-oxoethylamino)ethenyl]piperidin-4-yl]amino]ethyl]phenyl]formamide?
The canonical SMILES for 2-chloro-4,6-dimethylphenol;1-methyl-4-(oxan-4-yl)piperidine;N-[2-[2-[methyl-[1-[1-(2-oxoethylamino)ethenyl]piperidin-4-yl]amino]ethyl]phenyl]formamide is C=C(NCC=O)N1CCC(N(C)CCc2ccccc2NC=O)CC1.CN1CCC(C2CCOCC2)CC1.Cc1cc(C)c(O)c(Cl)c1.
What is the InChIKey of 2-chloro-4,6-dimethylphenol;1-methyl-4-(oxan-4-yl)piperidine;N-[2-[2-[methyl-[1-[1-(2-oxoethylamino)ethenyl]piperidin-4-yl]amino]ethyl]phenyl]formamide?
The InChIKey is NGSBQWNLYSLMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2.C11H21NO.C8H9ClO/c1-16(20-10-14-24)23-12-8-18(9-13-23)22(2)11-7-17-5-3-4-6-19(17)21-15-25;1-12-6-2-10(3-7-12)11-4-8-13-9-5-11;1-5-3-6(2)8(10)7(9)4-5/h3-6,14-15,18,20H,1,7-13H2,2H3,(H,21,25);10-11H,2-9H2,1H3;3-4,10H,1-2H3.
What are the key properties of 2-chloro-4,6-dimethylphenol;1-methyl-4-(oxan-4-yl)piperidine;N-[2-[2-[methyl-[1-[1-(2-oxoethylamino)ethenyl]piperidin-4-yl]amino]ethyl]phenyl]formamide?
2-chloro-4,6-dimethylphenol;1-methyl-4-(oxan-4-yl)piperidine;N-[2-[2-[methyl-[1-[1-(2-oxoethylamino)ethenyl]piperidin-4-yl]amino]ethyl]phenyl]formamide has a molecular weight of 684.37 g/mol, XLogP of 5.87, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,6-dimethylphenol;1-methyl-4-(oxan-4-yl)piperidine;N-[2-[2-[methyl-[1-[1-(2-oxoethylamino)ethenyl]piperidin-4-yl]amino]ethyl]phenyl]formamide is sourced from PubChem (CID 143294522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).