tert-butyl-[4-[4-[[4-methoxy-3-[(2-morpholin-4-ylacetyl)amino]phenyl]carbamoyl]phenyl]phenyl]carbamic acid

C31H36N4O6 — CID 118877629

IUPACtert-butyl-[4-[4-[[4-methoxy-3-[(2-morpholin-4-ylacetyl)amino]phenyl]carbamoyl]phenyl]phenyl]carbamic acid
SMILESCOc1ccc(NC(=O)c2ccc(-c3ccc(N(C(=O)O)C(C)(C)C)cc3)cc2)cc1NC(=O)CN1CCOCC1
InChIInChI=1S/C31H36N4O6/c1-31(2,3)35(30(38)39)25-12-9-22(10-13-25)21-5-7-23(8-6-21)29(37)32-24-11-14-27(40-4)26(19-24)33-28(36)20-34-15-17-41-18-16-34/h5-14,19H,15-18,20H2,1-4H3,(H,32,37)(H,33,36)(H,38,39)
InChIKeyCJVSTHJLBJPOAG-UHFFFAOYSA-N
MW560.65 g/mol
LogP5.17
Rot. Bonds8

About tert-butyl-[4-[4-[[4-methoxy-3-[(2-morpholin-4-ylacetyl)amino]phenyl]carbamoyl]phenyl]phenyl]carbamic acid

tert-butyl-[4-[4-[[4-methoxy-3-[(2-morpholin-4-ylacetyl)amino]phenyl]carbamoyl]phenyl]phenyl]carbamic acid (PubChem CID 118877629) has the molecular formula C31H36N4O6 and a molecular weight of 560.65 g/mol. Its IUPAC name is tert-butyl-[4-[4-[[4-methoxy-3-[(2-morpholin-4-ylacetyl)amino]phenyl]carbamoyl]phenyl]phenyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[4-[4-[[4-methoxy-3-[(2-morpholin-4-ylacetyl)amino]phenyl]carbamoyl]phenyl]phenyl]carbamic acid
PubChem CID118877629
Molecular FormulaC31H36N4O6
Molecular Weight560.65 g/mol
Exact Mass560.26
IUPAC Nametert-butyl-[4-[4-[[4-methoxy-3-[(2-morpholin-4-ylacetyl)amino]phenyl]carbamoyl]phenyl]phenyl]carbamic acid
SMILESCOc1ccc(NC(=O)c2ccc(-c3ccc(N(C(=O)O)C(C)(C)C)cc3)cc2)cc1NC(=O)CN1CCOCC1
InChIInChI=1S/C31H36N4O6/c1-31(2,3)35(30(38)39)25-12-9-22(10-13-25)21-5-7-23(8-6-21)29(37)32-24-11-14-27(40-4)26(19-24)33-28(36)20-34-15-17-41-18-16-34/h5-14,19H,15-18,20H2,1-4H3,(H,32,37)(H,33,36)(H,38,39)
InChIKeyCJVSTHJLBJPOAG-UHFFFAOYSA-N
XLogP5.17
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.65
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl-[4-[4-[[4-methoxy-3-[(2-morpholin-4-ylacetyl)amino]phenyl]carbamoyl]phenyl]phenyl]carbamic acid with MolForge

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Related Compounds

4-[4-(aminomethyl)phenyl]-N-[4-methoxy-3-[(2-morpholin-4-ylacetyl)amino]phenyl]benzamide
CID 90459335
6-(4-fluorophenyl)-N-[4-methoxy-3-[(2-morpholin-4-ylacetyl)amino]phenyl]pyridine-3-carboxamide
CID 90464932
N-[4-methoxy-3-[(2-morpholin-4-ylacetyl)amino]phenyl]-6-thiophen-2-ylpyridine-3-carboxamide
CID 118393455
4-(3-methoxypropoxy)-3-[(2-morpholin-4-ylacetyl)amino]-N-(4-phenylphenyl)benzamide
CID 86298920
N-[4-methoxy-3-[(2-morpholin-4-ylacetyl)amino]phenyl]-5-(4-methoxyphenyl)thiophene-2-carboxamide
CID 86294150
N-[5-[(2-chlorophenyl)carbamoylamino]-2-methoxyphenyl]-2-morpholin-4-ylacetamide
CID 3568292
N-(5-ethyl-2-methoxyphenyl)-2-morpholin-4-ylacetamide
CID 154733696
N-[3-[(2-chloroacetyl)amino]-4-methoxyphenyl]-4-phenylbenzamide
CID 90459234
N-[4-methoxy-3-[[(2R)-2-morpholin-4-ylpropanoyl]amino]phenyl]-4-phenylbenzamide;N-[4-methoxy-3-[[(2S)-2-piperidin-1-ylpropanoyl]amino]phenyl]-4-phenylbenzamide
CID 162238892
N-(3,4-dimethoxyphenyl)-4-(morpholin-4-ylmethyl)benzamide
CID 1099911
N-(5-acetamido-2-methoxyphenyl)-2-(azocan-1-yl)acetamide
CID 8680244
4-methylsulfanyl-3-[(2-morpholin-4-ylacetyl)amino]-N-(4-phenylphenyl)benzamide
CID 86299107

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[4-[4-[[4-methoxy-3-[(2-morpholin-4-ylacetyl)amino]phenyl]carbamoyl]phenyl]phenyl]carbamic acid?
The IUPAC name of tert-butyl-[4-[4-[[4-methoxy-3-[(2-morpholin-4-ylacetyl)amino]phenyl]carbamoyl]phenyl]phenyl]carbamic acid (CID 118877629) is tert-butyl-[4-[4-[[4-methoxy-3-[(2-morpholin-4-ylacetyl)amino]phenyl]carbamoyl]phenyl]phenyl]carbamic acid.
What is the SMILES notation for tert-butyl-[4-[4-[[4-methoxy-3-[(2-morpholin-4-ylacetyl)amino]phenyl]carbamoyl]phenyl]phenyl]carbamic acid?
The canonical SMILES for tert-butyl-[4-[4-[[4-methoxy-3-[(2-morpholin-4-ylacetyl)amino]phenyl]carbamoyl]phenyl]phenyl]carbamic acid is COc1ccc(NC(=O)c2ccc(-c3ccc(N(C(=O)O)C(C)(C)C)cc3)cc2)cc1NC(=O)CN1CCOCC1.
What is the InChIKey of tert-butyl-[4-[4-[[4-methoxy-3-[(2-morpholin-4-ylacetyl)amino]phenyl]carbamoyl]phenyl]phenyl]carbamic acid?
The InChIKey is CJVSTHJLBJPOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O6/c1-31(2,3)35(30(38)39)25-12-9-22(10-13-25)21-5-7-23(8-6-21)29(37)32-24-11-14-27(40-4)26(19-24)33-28(36)20-34-15-17-41-18-16-34/h5-14,19H,15-18,20H2,1-4H3,(H,32,37)(H,33,36)(H,38,39).
What are the key properties of tert-butyl-[4-[4-[[4-methoxy-3-[(2-morpholin-4-ylacetyl)amino]phenyl]carbamoyl]phenyl]phenyl]carbamic acid?
tert-butyl-[4-[4-[[4-methoxy-3-[(2-morpholin-4-ylacetyl)amino]phenyl]carbamoyl]phenyl]phenyl]carbamic acid has a molecular weight of 560.65 g/mol, XLogP of 5.17, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[4-[4-[[4-methoxy-3-[(2-morpholin-4-ylacetyl)amino]phenyl]carbamoyl]phenyl]phenyl]carbamic acid is sourced from PubChem (CID 118877629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).