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

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

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Related Compounds

1-[2-[cyclopropylmethyl(oxan-4-yl)amino]-5-(1-methoxy-4-oxobutan-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 145165959
(3S)-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid
CID 122589826
4-cyclopentyl-3-[4-[ethyl-(4-hydroxy-4-methylcyclohexyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-3-methylbutanoic acid
CID 130320606
(3R)-3-[4-[(2-hydroxy-2-methylpropyl)-(oxan-4-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid
CID 122587044
1-(4-cyanophenyl)-3-[2-[ethyl(oxan-4-yl)amino]-5-(1-methoxy-4-oxobutan-2-yl)phenyl]urea
CID 145166094
1-[5-[2-(dihydroxymethyl)phenyl]-2-[2-methylpropyl(oxan-4-yl)amino]phenyl]-3-(4-methylphenyl)urea
CID 130409660
3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]pentanoic acid
CID 122586619
3-[4-[ethyl(oxan-4-yl)amino]-3-(4-methylanilino)phenyl]-4-methoxybutanoic acid
CID 122586670
3-[4-[ethyl(oxan-3-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid
CID 122586599
3-[4-[(1,1-dioxothian-4-yl)-ethylamino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-3-methylbutanoic acid
CID 122586496
1-(4-methoxyphenyl)-3-[[4-(4-methylphenyl)oxan-4-yl]methyl]urea
CID 75538687
ethane;methyl 2-[1-(4-methylphenyl)cyclopropyl]acetate
CID 144672012

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).