[4-[N-(benzylcarbamoyl)-4-(1-methylpyrazol-4-yl)anilino]cyclohexyl] carbamate

C25H29N5O3 — CID 175081011

IUPAC[4-[N-(benzylcarbamoyl)-4-(1-methylpyrazol-4-yl)anilino]cyclohexyl] carbamate
SMILESCn1cc(-c2ccc(N(C(=O)NCc3ccccc3)C3CCC(OC(N)=O)CC3)cc2)cn1
InChIInChI=1S/C25H29N5O3/c1-29-17-20(16-28-29)19-7-9-21(10-8-19)30(22-11-13-23(14-12-22)33-24(26)31)25(32)27-15-18-5-3-2-4-6-18/h2-10,16-17,22-23H,11-15H2,1H3,(H2,26,31)(H,27,32)
InChIKeyQFULUIISECMHAE-UHFFFAOYSA-N
MW447.54 g/mol
LogP4.21
Rot. Bonds6

About [4-[N-(benzylcarbamoyl)-4-(1-methylpyrazol-4-yl)anilino]cyclohexyl] carbamate

[4-[N-(benzylcarbamoyl)-4-(1-methylpyrazol-4-yl)anilino]cyclohexyl] carbamate (PubChem CID 175081011) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is [4-[N-(benzylcarbamoyl)-4-(1-methylpyrazol-4-yl)anilino]cyclohexyl] carbamate.

Molecular Properties

Compound Name[4-[N-(benzylcarbamoyl)-4-(1-methylpyrazol-4-yl)anilino]cyclohexyl] carbamate
PubChem CID175081011
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name[4-[N-(benzylcarbamoyl)-4-(1-methylpyrazol-4-yl)anilino]cyclohexyl] carbamate
SMILESCn1cc(-c2ccc(N(C(=O)NCc3ccccc3)C3CCC(OC(N)=O)CC3)cc2)cn1
InChIInChI=1S/C25H29N5O3/c1-29-17-20(16-28-29)19-7-9-21(10-8-19)30(22-11-13-23(14-12-22)33-24(26)31)25(32)27-15-18-5-3-2-4-6-18/h2-10,16-17,22-23H,11-15H2,1H3,(H2,26,31)(H,27,32)
InChIKeyQFULUIISECMHAE-UHFFFAOYSA-N
XLogP4.21
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[N-(benzylcarbamoyl)-4-(1-methylpyrazol-4-yl)anilino]cyclohexyl] carbamate?
The IUPAC name of [4-[N-(benzylcarbamoyl)-4-(1-methylpyrazol-4-yl)anilino]cyclohexyl] carbamate (CID 175081011) is [4-[N-(benzylcarbamoyl)-4-(1-methylpyrazol-4-yl)anilino]cyclohexyl] carbamate.
What is the SMILES notation for [4-[N-(benzylcarbamoyl)-4-(1-methylpyrazol-4-yl)anilino]cyclohexyl] carbamate?
The canonical SMILES for [4-[N-(benzylcarbamoyl)-4-(1-methylpyrazol-4-yl)anilino]cyclohexyl] carbamate is Cn1cc(-c2ccc(N(C(=O)NCc3ccccc3)C3CCC(OC(N)=O)CC3)cc2)cn1.
What is the InChIKey of [4-[N-(benzylcarbamoyl)-4-(1-methylpyrazol-4-yl)anilino]cyclohexyl] carbamate?
The InChIKey is QFULUIISECMHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-29-17-20(16-28-29)19-7-9-21(10-8-19)30(22-11-13-23(14-12-22)33-24(26)31)25(32)27-15-18-5-3-2-4-6-18/h2-10,16-17,22-23H,11-15H2,1H3,(H2,26,31)(H,27,32).
What are the key properties of [4-[N-(benzylcarbamoyl)-4-(1-methylpyrazol-4-yl)anilino]cyclohexyl] carbamate?
[4-[N-(benzylcarbamoyl)-4-(1-methylpyrazol-4-yl)anilino]cyclohexyl] carbamate has a molecular weight of 447.54 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[N-(benzylcarbamoyl)-4-(1-methylpyrazol-4-yl)anilino]cyclohexyl] carbamate is sourced from PubChem (CID 175081011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).