ethyl 3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutoxy]benzoate;methanamine

C30H37N3O7 — CID 23511786

IUPACethyl 3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutoxy]benzoate;methanamine
SMILESCCOC(=O)c1ccc(OCCC(=O)Cc2ccc(NC(=O)Nc3ccccc3C)c(OC)c2)c(OC)c1.CN
InChIInChI=1S/C29H32N2O7.CH5N/c1-5-37-28(33)21-11-13-25(27(18-21)36-4)38-15-14-22(32)16-20-10-12-24(26(17-20)35-3)31-29(34)30-23-9-7-6-8-19(23)2;1-2/h6-13,17-18H,5,14-16H2,1-4H3,(H2,30,31,34);2H2,1H3
InChIKeyDJIBTPKQTACRCO-UHFFFAOYSA-N
MW551.64 g/mol
LogP4.99
Rot. Bonds12

About ethyl 3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutoxy]benzoate;methanamine

ethyl 3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutoxy]benzoate;methanamine (PubChem CID 23511786) has the molecular formula C30H37N3O7 and a molecular weight of 551.64 g/mol. Its IUPAC name is ethyl 3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutoxy]benzoate;methanamine.

Molecular Properties

Compound Nameethyl 3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutoxy]benzoate;methanamine
PubChem CID23511786
Molecular FormulaC30H37N3O7
Molecular Weight551.64 g/mol
Exact Mass551.26
IUPAC Nameethyl 3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutoxy]benzoate;methanamine
SMILESCCOC(=O)c1ccc(OCCC(=O)Cc2ccc(NC(=O)Nc3ccccc3C)c(OC)c2)c(OC)c1.CN
InChIInChI=1S/C29H32N2O7.CH5N/c1-5-37-28(33)21-11-13-25(27(18-21)36-4)38-15-14-22(32)16-20-10-12-24(26(17-20)35-3)31-29(34)30-23-9-7-6-8-19(23)2;1-2/h6-13,17-18H,5,14-16H2,1-4H3,(H2,30,31,34);2H2,1H3
InChIKeyDJIBTPKQTACRCO-UHFFFAOYSA-N
XLogP4.99
TPSA138.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.64
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethyl 3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutoxy]benzoate;methanamine with MolForge

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Related Compounds

methanamine;3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutoxy]benzoic acid
CID 23512377
3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutoxy]benzoic acid
CID 23512378
1-[4-(4-amino-2-oxobutyl)-2-methoxyphenyl]-3-(2-methylphenyl)urea
CID 141036377
ethyl 3-methoxy-4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoate
CID 91051404
3-amino-4-[2-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]ethoxy]benzoic acid
CID 69332175
3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-1-(methylamino)-3-oxobutoxy]benzoic acid
CID 69333407
3-methoxy-4-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid
CID 23511700
4-[2-[[4-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]-3-oxobutyl]amino]ethoxy]-3-methoxybenzoic acid
CID 69332400
ethyl 4-[[2-(4-methoxy-3-methylphenyl)acetyl]amino]-3-methylbenzoate
CID 100608391
2-(3,4-dimethoxyphenyl)-N-(2-methylphenyl)acetamide
CID 835508
3-chloro-4-[1-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]ethoxy]benzoic acid
CID 23512394
3-[(3,4-dimethoxybenzoyl)amino]-3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-3-pyridinyl]propanoic acid
CID 18404645

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutoxy]benzoate;methanamine?
The IUPAC name of ethyl 3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutoxy]benzoate;methanamine (CID 23511786) is ethyl 3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutoxy]benzoate;methanamine.
What is the SMILES notation for ethyl 3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutoxy]benzoate;methanamine?
The canonical SMILES for ethyl 3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutoxy]benzoate;methanamine is CCOC(=O)c1ccc(OCCC(=O)Cc2ccc(NC(=O)Nc3ccccc3C)c(OC)c2)c(OC)c1.CN.
What is the InChIKey of ethyl 3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutoxy]benzoate;methanamine?
The InChIKey is DJIBTPKQTACRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O7.CH5N/c1-5-37-28(33)21-11-13-25(27(18-21)36-4)38-15-14-22(32)16-20-10-12-24(26(17-20)35-3)31-29(34)30-23-9-7-6-8-19(23)2;1-2/h6-13,17-18H,5,14-16H2,1-4H3,(H2,30,31,34);2H2,1H3.
What are the key properties of ethyl 3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutoxy]benzoate;methanamine?
ethyl 3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutoxy]benzoate;methanamine has a molecular weight of 551.64 g/mol, XLogP of 4.99, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutoxy]benzoate;methanamine is sourced from PubChem (CID 23511786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).