methyl 2-[4-[4-[ethyl(oxan-4-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]oxan-4-yl]acetate

C29H39N3O5 — CID 122586951

IUPACmethyl 2-[4-[4-[ethyl(oxan-4-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]oxan-4-yl]acetate
SMILESCCN(c1ccc(C2(CC(=O)OC)CCOCC2)cc1NC(=O)Nc1ccc(C)cc1)C1CCOCC1
InChIInChI=1S/C29H39N3O5/c1-4-32(24-11-15-36-16-12-24)26-10-7-22(29(20-27(33)35-3)13-17-37-18-14-29)19-25(26)31-28(34)30-23-8-5-21(2)6-9-23/h5-10,19,24H,4,11-18,20H2,1-3H3,(H2,30,31,34)
InChIKeyJEIKYFRVWIUSAO-UHFFFAOYSA-N
MW509.65 g/mol
LogP5.26
Rot. Bonds8

About methyl 2-[4-[4-[ethyl(oxan-4-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]oxan-4-yl]acetate

methyl 2-[4-[4-[ethyl(oxan-4-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]oxan-4-yl]acetate (PubChem CID 122586951) has the molecular formula C29H39N3O5 and a molecular weight of 509.65 g/mol. Its IUPAC name is methyl 2-[4-[4-[ethyl(oxan-4-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]oxan-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-[ethyl(oxan-4-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]oxan-4-yl]acetate
PubChem CID122586951
Molecular FormulaC29H39N3O5
Molecular Weight509.65 g/mol
Exact Mass509.29
IUPAC Namemethyl 2-[4-[4-[ethyl(oxan-4-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]oxan-4-yl]acetate
SMILESCCN(c1ccc(C2(CC(=O)OC)CCOCC2)cc1NC(=O)Nc1ccc(C)cc1)C1CCOCC1
InChIInChI=1S/C29H39N3O5/c1-4-32(24-11-15-36-16-12-24)26-10-7-22(29(20-27(33)35-3)13-17-37-18-14-29)19-25(26)31-28(34)30-23-8-5-21(2)6-9-23/h5-10,19,24H,4,11-18,20H2,1-3H3,(H2,30,31,34)
InChIKeyJEIKYFRVWIUSAO-UHFFFAOYSA-N
XLogP5.26
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.65
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-[ethyl(oxan-4-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]oxan-4-yl]acetate?
The IUPAC name of methyl 2-[4-[4-[ethyl(oxan-4-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]oxan-4-yl]acetate (CID 122586951) is methyl 2-[4-[4-[ethyl(oxan-4-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]oxan-4-yl]acetate.
What is the SMILES notation for methyl 2-[4-[4-[ethyl(oxan-4-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]oxan-4-yl]acetate?
The canonical SMILES for methyl 2-[4-[4-[ethyl(oxan-4-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]oxan-4-yl]acetate is CCN(c1ccc(C2(CC(=O)OC)CCOCC2)cc1NC(=O)Nc1ccc(C)cc1)C1CCOCC1.
What is the InChIKey of methyl 2-[4-[4-[ethyl(oxan-4-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]oxan-4-yl]acetate?
The InChIKey is JEIKYFRVWIUSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O5/c1-4-32(24-11-15-36-16-12-24)26-10-7-22(29(20-27(33)35-3)13-17-37-18-14-29)19-25(26)31-28(34)30-23-8-5-21(2)6-9-23/h5-10,19,24H,4,11-18,20H2,1-3H3,(H2,30,31,34).
What are the key properties of methyl 2-[4-[4-[ethyl(oxan-4-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]oxan-4-yl]acetate?
methyl 2-[4-[4-[ethyl(oxan-4-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]oxan-4-yl]acetate has a molecular weight of 509.65 g/mol, XLogP of 5.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-[ethyl(oxan-4-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]oxan-4-yl]acetate is sourced from PubChem (CID 122586951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).