tert-butyl 4-[4-[(3-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate

C23H30N4O3 — CID 69449699

IUPACtert-butyl 4-[4-[(3-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate
SMILESCc1cccc(NC(=O)Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)c1
InChIInChI=1S/C23H30N4O3/c1-17-6-5-7-19(16-17)25-21(28)24-18-8-10-20(11-9-18)26-12-14-27(15-13-26)22(29)30-23(2,3)4/h5-11,16H,12-15H2,1-4H3,(H2,24,25,28)
InChIKeyCUYUILZIPMSECR-UHFFFAOYSA-N
MW410.52 g/mol
LogP4.70
Rot. Bonds3

About tert-butyl 4-[4-[(3-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[(3-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate (PubChem CID 69449699) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is tert-butyl 4-[4-[(3-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(3-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate
PubChem CID69449699
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Nametert-butyl 4-[4-[(3-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate
SMILESCc1cccc(NC(=O)Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)c1
InChIInChI=1S/C23H30N4O3/c1-17-6-5-7-19(16-17)25-21(28)24-18-8-10-20(11-9-18)26-12-14-27(15-13-26)22(29)30-23(2,3)4/h5-11,16H,12-15H2,1-4H3,(H2,24,25,28)
InChIKeyCUYUILZIPMSECR-UHFFFAOYSA-N
XLogP4.70
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[4-[(4-propan-2-ylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate
CID 69450157
tert-butyl 4-[4-[(2-methylsulfanylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate
CID 69449605
tert-butyl 4-[4-[(4-butan-2-ylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate
CID 69451467
tert-butyl 4-[(3-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 9039069
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
1-(3-methylphenyl)-3-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea
CID 1057979
tert-butyl 4-[2-(3-methylanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate
CID 171130205
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
1-(3-fluorophenyl)-3-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea
CID 1058047
tert-butyl 4-[4-[[3-(3-methoxy-3-oxoprop-1-enyl)phenyl]carbamoyl]phenyl]piperazine-1-carboxylate
CID 68926210
N-(3-methylphenyl)-4-(4-piperidin-1-ylphenyl)piperazine-1-carboxamide
CID 113111218
N'-(3-methylphenyl)-N-(4-piperidin-1-ylphenyl)propanediamide
CID 108953051

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(3-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(3-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate (CID 69449699) is tert-butyl 4-[4-[(3-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(3-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(3-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate is Cc1cccc(NC(=O)Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)c1.
What is the InChIKey of tert-butyl 4-[4-[(3-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate?
The InChIKey is CUYUILZIPMSECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-17-6-5-7-19(16-17)25-21(28)24-18-8-10-20(11-9-18)26-12-14-27(15-13-26)22(29)30-23(2,3)4/h5-11,16H,12-15H2,1-4H3,(H2,24,25,28).
What are the key properties of tert-butyl 4-[4-[(3-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[(3-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate has a molecular weight of 410.52 g/mol, XLogP of 4.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(3-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 69449699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).