tert-butyl N-(3-aminophenyl)carbamate;tert-butyl N-[3-[(4-formylbenzoyl)amino]phenyl]carbamate;N,N-diethylethanamine;4-formylbenzoyl chloride

C44H56ClN5O8 — CID 158908586

IUPACtert-butyl N-(3-aminophenyl)carbamate;tert-butyl N-[3-[(4-formylbenzoyl)amino]phenyl]carbamate;N,N-diethylethanamine;4-formylbenzoyl chloride
SMILESCC(C)(C)OC(=O)Nc1cccc(N)c1.CC(C)(C)OC(=O)Nc1cccc(NC(=O)c2ccc(C=O)cc2)c1.CCN(CC)CC.O=Cc1ccc(C(=O)Cl)cc1
InChIInChI=1S/C19H20N2O4.C11H16N2O2.C8H5ClO2.C6H15N/c1-19(2,3)25-18(24)21-16-6-4-5-15(11-16)20-17(23)14-9-7-13(12-22)8-10-14;1-11(2,3)15-10(14)13-9-6-4-5-8(12)7-9;9-8(11)7-3-1-6(5-10)2-4-7;1-4-7(5-2)6-3/h4-12H,1-3H3,(H,20,23)(H,21,24);4-7H,12H2,1-3H3,(H,13,14);1-5H;4-6H2,1-3H3
InChIKeyJGIYGHLTRVKWAP-UHFFFAOYSA-N
MW818.41 g/mol
LogP9.94
Rot. Bonds10

About tert-butyl N-(3-aminophenyl)carbamate;tert-butyl N-[3-[(4-formylbenzoyl)amino]phenyl]carbamate;N,N-diethylethanamine;4-formylbenzoyl chloride

tert-butyl N-(3-aminophenyl)carbamate;tert-butyl N-[3-[(4-formylbenzoyl)amino]phenyl]carbamate;N,N-diethylethanamine;4-formylbenzoyl chloride (PubChem CID 158908586) has the molecular formula C44H56ClN5O8 and a molecular weight of 818.41 g/mol. Its IUPAC name is tert-butyl N-(3-aminophenyl)carbamate;tert-butyl N-[3-[(4-formylbenzoyl)amino]phenyl]carbamate;N,N-diethylethanamine;4-formylbenzoyl chloride.

Molecular Properties

Compound Nametert-butyl N-(3-aminophenyl)carbamate;tert-butyl N-[3-[(4-formylbenzoyl)amino]phenyl]carbamate;N,N-diethylethanamine;4-formylbenzoyl chloride
PubChem CID158908586
Molecular FormulaC44H56ClN5O8
Molecular Weight818.41 g/mol
Exact Mass817.38
IUPAC Nametert-butyl N-(3-aminophenyl)carbamate;tert-butyl N-[3-[(4-formylbenzoyl)amino]phenyl]carbamate;N,N-diethylethanamine;4-formylbenzoyl chloride
SMILESCC(C)(C)OC(=O)Nc1cccc(N)c1.CC(C)(C)OC(=O)Nc1cccc(NC(=O)c2ccc(C=O)cc2)c1.CCN(CC)CC.O=Cc1ccc(C(=O)Cl)cc1
InChIInChI=1S/C19H20N2O4.C11H16N2O2.C8H5ClO2.C6H15N/c1-19(2,3)25-18(24)21-16-6-4-5-15(11-16)20-17(23)14-9-7-13(12-22)8-10-14;1-11(2,3)15-10(14)13-9-6-4-5-8(12)7-9;9-8(11)7-3-1-6(5-10)2-4-7;1-4-7(5-2)6-3/h4-12H,1-3H3,(H,20,23)(H,21,24);4-7H,12H2,1-3H3,(H,13,14);1-5H;4-6H2,1-3H3
InChIKeyJGIYGHLTRVKWAP-UHFFFAOYSA-N
XLogP9.94
TPSA186.23 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.41
LogP ≤ 59.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[(4-formylbenzoyl)amino]phenyl]carbamate
CID 134492042
N-(3-aminophenyl)-4-formylbenzamide
CID 57292924
dichloromethane;N,N-diethylethanamine;pyridine-4-carbonyl chloride;3-(trifluoromethyl)aniline;N-[3-(trifluoromethyl)phenyl]pyridine-4-carboxamide;hydrochloride
CID 158943435
benzyl N-[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]phenyl]carbamate
CID 138515500
tert-butyl N-[3-[2-(4-formylphenyl)ethynyl]phenyl]carbamate
CID 134491788
methyl N-[3-[(3-aminobenzoyl)amino]phenyl]carbamate
CID 60927753
tert-butyl N-[4-[(3-iodophenyl)carbamoyl]phenyl]carbamate
CID 26245474
tert-butyl N-[4-[(3-sulfamoylphenyl)carbamoyl]phenyl]carbamate
CID 9068676
tert-butyl N-[3-(2,2-dimethylpropylamino)phenyl]carbamate
CID 107239782
tert-butyl N-[3-[[3-[[(E)-4-bromobut-2-enoyl]amino]benzoyl]amino]phenyl]carbamate
CID 139423241
tert-butyl N-[3-[[4-(methoxycarbonylamino)phenyl]carbamoyl]phenyl]carbamate
CID 55804923
tert-butyl N-[3-[(2-aminophenyl)methylamino]phenyl]carbamate
CID 107239870

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-aminophenyl)carbamate;tert-butyl N-[3-[(4-formylbenzoyl)amino]phenyl]carbamate;N,N-diethylethanamine;4-formylbenzoyl chloride?
The IUPAC name of tert-butyl N-(3-aminophenyl)carbamate;tert-butyl N-[3-[(4-formylbenzoyl)amino]phenyl]carbamate;N,N-diethylethanamine;4-formylbenzoyl chloride (CID 158908586) is tert-butyl N-(3-aminophenyl)carbamate;tert-butyl N-[3-[(4-formylbenzoyl)amino]phenyl]carbamate;N,N-diethylethanamine;4-formylbenzoyl chloride.
What is the SMILES notation for tert-butyl N-(3-aminophenyl)carbamate;tert-butyl N-[3-[(4-formylbenzoyl)amino]phenyl]carbamate;N,N-diethylethanamine;4-formylbenzoyl chloride?
The canonical SMILES for tert-butyl N-(3-aminophenyl)carbamate;tert-butyl N-[3-[(4-formylbenzoyl)amino]phenyl]carbamate;N,N-diethylethanamine;4-formylbenzoyl chloride is CC(C)(C)OC(=O)Nc1cccc(N)c1.CC(C)(C)OC(=O)Nc1cccc(NC(=O)c2ccc(C=O)cc2)c1.CCN(CC)CC.O=Cc1ccc(C(=O)Cl)cc1.
What is the InChIKey of tert-butyl N-(3-aminophenyl)carbamate;tert-butyl N-[3-[(4-formylbenzoyl)amino]phenyl]carbamate;N,N-diethylethanamine;4-formylbenzoyl chloride?
The InChIKey is JGIYGHLTRVKWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4.C11H16N2O2.C8H5ClO2.C6H15N/c1-19(2,3)25-18(24)21-16-6-4-5-15(11-16)20-17(23)14-9-7-13(12-22)8-10-14;1-11(2,3)15-10(14)13-9-6-4-5-8(12)7-9;9-8(11)7-3-1-6(5-10)2-4-7;1-4-7(5-2)6-3/h4-12H,1-3H3,(H,20,23)(H,21,24);4-7H,12H2,1-3H3,(H,13,14);1-5H;4-6H2,1-3H3.
What are the key properties of tert-butyl N-(3-aminophenyl)carbamate;tert-butyl N-[3-[(4-formylbenzoyl)amino]phenyl]carbamate;N,N-diethylethanamine;4-formylbenzoyl chloride?
tert-butyl N-(3-aminophenyl)carbamate;tert-butyl N-[3-[(4-formylbenzoyl)amino]phenyl]carbamate;N,N-diethylethanamine;4-formylbenzoyl chloride has a molecular weight of 818.41 g/mol, XLogP of 9.94, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-aminophenyl)carbamate;tert-butyl N-[3-[(4-formylbenzoyl)amino]phenyl]carbamate;N,N-diethylethanamine;4-formylbenzoyl chloride is sourced from PubChem (CID 158908586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).