tert-butyl 4-[4-[4-[(2-aminophenyl)carbamoyl]-2-methylphenyl]-3-[(4-methylbenzoyl)amino]phenyl]piperazine-1-carboxylate

C37H41N5O4 — CID 155227917

IUPACtert-butyl 4-[4-[4-[(2-aminophenyl)carbamoyl]-2-methylphenyl]-3-[(4-methylbenzoyl)amino]phenyl]piperazine-1-carboxylate
SMILESCc1ccc(C(=O)Nc2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2-c2ccc(C(=O)Nc3ccccc3N)cc2C)cc1
InChIInChI=1S/C37H41N5O4/c1-24-10-12-26(13-11-24)34(43)40-33-23-28(41-18-20-42(21-19-41)36(45)46-37(3,4)5)15-17-30(33)29-16-14-27(22-25(29)2)35(44)39-32-9-7-6-8-31(32)38/h6-17,22-23H,18-21,38H2,1-5H3,(H,39,44)(H,40,43)
InChIKeyGVBIJQMOPYIAFM-UHFFFAOYSA-N
MW619.77 g/mol
LogP7.11
Rot. Bonds6

About tert-butyl 4-[4-[4-[(2-aminophenyl)carbamoyl]-2-methylphenyl]-3-[(4-methylbenzoyl)amino]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[4-[(2-aminophenyl)carbamoyl]-2-methylphenyl]-3-[(4-methylbenzoyl)amino]phenyl]piperazine-1-carboxylate (PubChem CID 155227917) has the molecular formula C37H41N5O4 and a molecular weight of 619.77 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-[(2-aminophenyl)carbamoyl]-2-methylphenyl]-3-[(4-methylbenzoyl)amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[4-[(2-aminophenyl)carbamoyl]-2-methylphenyl]-3-[(4-methylbenzoyl)amino]phenyl]piperazine-1-carboxylate
PubChem CID155227917
Molecular FormulaC37H41N5O4
Molecular Weight619.77 g/mol
Exact Mass619.32
IUPAC Nametert-butyl 4-[4-[4-[(2-aminophenyl)carbamoyl]-2-methylphenyl]-3-[(4-methylbenzoyl)amino]phenyl]piperazine-1-carboxylate
SMILESCc1ccc(C(=O)Nc2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2-c2ccc(C(=O)Nc3ccccc3N)cc2C)cc1
InChIInChI=1S/C37H41N5O4/c1-24-10-12-26(13-11-24)34(43)40-33-23-28(41-18-20-42(21-19-41)36(45)46-37(3,4)5)15-17-30(33)29-16-14-27(22-25(29)2)35(44)39-32-9-7-6-8-31(32)38/h6-17,22-23H,18-21,38H2,1-5H3,(H,39,44)(H,40,43)
InChIKeyGVBIJQMOPYIAFM-UHFFFAOYSA-N
XLogP7.11
TPSA117.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.77
LogP ≤ 57.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 4-(3,4-diaminophenyl)-1,4-diazepane-1-carboxylate
CID 22272464
N-(2-aminophenyl)-4-hydroxy-3-methylbenzamide
CID 107671931
2-[3-methyl-4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoyl]amino]phenoxy]acetic acid
CID 54175629
2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 36995546
4-methyl-N-(2-methyl-4-pyrrolidin-1-ylphenyl)benzamide
CID 42157583
tert-butyl 4-(4-amino-3-methylsulfinylphenyl)piperazine-1-carboxylate
CID 90271895
tert-butyl 4-(4-fluoro-3-methylphenyl)-1,4-diazepane-1-carboxylate
CID 69363112
tert-butyl 4-[4-[[3-(3-methoxy-3-oxoprop-1-enyl)phenyl]carbamoyl]phenyl]piperazine-1-carboxylate
CID 68926210
tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632
tert-butyl 1'-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate
CID 25009486
tert-butyl 4-[3-amino-4-(aminomethyl)phenyl]piperazine-1-carboxylate
CID 131732196

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-[(2-aminophenyl)carbamoyl]-2-methylphenyl]-3-[(4-methylbenzoyl)amino]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[4-[(2-aminophenyl)carbamoyl]-2-methylphenyl]-3-[(4-methylbenzoyl)amino]phenyl]piperazine-1-carboxylate (CID 155227917) is tert-butyl 4-[4-[4-[(2-aminophenyl)carbamoyl]-2-methylphenyl]-3-[(4-methylbenzoyl)amino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[4-[(2-aminophenyl)carbamoyl]-2-methylphenyl]-3-[(4-methylbenzoyl)amino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[4-[(2-aminophenyl)carbamoyl]-2-methylphenyl]-3-[(4-methylbenzoyl)amino]phenyl]piperazine-1-carboxylate is Cc1ccc(C(=O)Nc2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2-c2ccc(C(=O)Nc3ccccc3N)cc2C)cc1.
What is the InChIKey of tert-butyl 4-[4-[4-[(2-aminophenyl)carbamoyl]-2-methylphenyl]-3-[(4-methylbenzoyl)amino]phenyl]piperazine-1-carboxylate?
The InChIKey is GVBIJQMOPYIAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N5O4/c1-24-10-12-26(13-11-24)34(43)40-33-23-28(41-18-20-42(21-19-41)36(45)46-37(3,4)5)15-17-30(33)29-16-14-27(22-25(29)2)35(44)39-32-9-7-6-8-31(32)38/h6-17,22-23H,18-21,38H2,1-5H3,(H,39,44)(H,40,43).
What are the key properties of tert-butyl 4-[4-[4-[(2-aminophenyl)carbamoyl]-2-methylphenyl]-3-[(4-methylbenzoyl)amino]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[4-[(2-aminophenyl)carbamoyl]-2-methylphenyl]-3-[(4-methylbenzoyl)amino]phenyl]piperazine-1-carboxylate has a molecular weight of 619.77 g/mol, XLogP of 7.11, 6 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-[(2-aminophenyl)carbamoyl]-2-methylphenyl]-3-[(4-methylbenzoyl)amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 155227917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).