9H-fluoren-9-ylmethyl N-[2-[ethyl-[2-(4-methoxyanilino)ethyl]carbamoyl]cyclohexyl]carbamate

C33H39N3O4 — CID 59733170

IUPAC9H-fluoren-9-ylmethyl N-[2-[ethyl-[2-(4-methoxyanilino)ethyl]carbamoyl]cyclohexyl]carbamate
SMILESCCN(CCNc1ccc(OC)cc1)C(=O)C1CCCCC1NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C33H39N3O4/c1-3-36(21-20-34-23-16-18-24(39-2)19-17-23)32(37)29-14-8-9-15-31(29)35-33(38)40-22-30-27-12-6-4-10-25(27)26-11-5-7-13-28(26)30/h4-7,10-13,16-19,29-31,34H,3,8-9,14-15,20-22H2,1-2H3,(H,35,38)
InChIKeyLEJNIEYXYLPBHX-UHFFFAOYSA-N
MW541.69 g/mol
LogP6.05
Rot. Bonds10

About 9H-fluoren-9-ylmethyl N-[2-[ethyl-[2-(4-methoxyanilino)ethyl]carbamoyl]cyclohexyl]carbamate

9H-fluoren-9-ylmethyl N-[2-[ethyl-[2-(4-methoxyanilino)ethyl]carbamoyl]cyclohexyl]carbamate (PubChem CID 59733170) has the molecular formula C33H39N3O4 and a molecular weight of 541.69 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[2-[ethyl-[2-(4-methoxyanilino)ethyl]carbamoyl]cyclohexyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[2-[ethyl-[2-(4-methoxyanilino)ethyl]carbamoyl]cyclohexyl]carbamate
PubChem CID59733170
Molecular FormulaC33H39N3O4
Molecular Weight541.69 g/mol
Exact Mass541.29
IUPAC Name9H-fluoren-9-ylmethyl N-[2-[ethyl-[2-(4-methoxyanilino)ethyl]carbamoyl]cyclohexyl]carbamate
SMILESCCN(CCNc1ccc(OC)cc1)C(=O)C1CCCCC1NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C33H39N3O4/c1-3-36(21-20-34-23-16-18-24(39-2)19-17-23)32(37)29-14-8-9-15-31(29)35-33(38)40-22-30-27-12-6-4-10-25(27)26-11-5-7-13-28(26)30/h4-7,10-13,16-19,29-31,34H,3,8-9,14-15,20-22H2,1-2H3,(H,35,38)
InChIKeyLEJNIEYXYLPBHX-UHFFFAOYSA-N
XLogP6.05
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.69
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[ethyl-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]acetic acid
CID 178195865
2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-propylamino]acetic acid
CID 178198194
2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-(2-hydroxyethyl)amino]acetic acid
CID 178196151
2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-(2-methylsulfanylethyl)amino]acetic acid
CID 178199257
cis-(1R,2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid;cis-(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid
CID 127239806
cis-(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid
CID 91758019
cis-(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 86295180
2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentane-1-carboxylic acid
CID 4712584
4-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]-methylamino]butanoic acid
CID 178199282
3-[ethyl-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]butanoic acid
CID 178196129
1-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]-methylamino]cyclopropane-1-carboxylic acid
CID 178195976
5-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-methylamino]pentanoic acid
CID 178194052

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[2-[ethyl-[2-(4-methoxyanilino)ethyl]carbamoyl]cyclohexyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[2-[ethyl-[2-(4-methoxyanilino)ethyl]carbamoyl]cyclohexyl]carbamate (CID 59733170) is 9H-fluoren-9-ylmethyl N-[2-[ethyl-[2-(4-methoxyanilino)ethyl]carbamoyl]cyclohexyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[2-[ethyl-[2-(4-methoxyanilino)ethyl]carbamoyl]cyclohexyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[2-[ethyl-[2-(4-methoxyanilino)ethyl]carbamoyl]cyclohexyl]carbamate is CCN(CCNc1ccc(OC)cc1)C(=O)C1CCCCC1NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[2-[ethyl-[2-(4-methoxyanilino)ethyl]carbamoyl]cyclohexyl]carbamate?
The InChIKey is LEJNIEYXYLPBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O4/c1-3-36(21-20-34-23-16-18-24(39-2)19-17-23)32(37)29-14-8-9-15-31(29)35-33(38)40-22-30-27-12-6-4-10-25(27)26-11-5-7-13-28(26)30/h4-7,10-13,16-19,29-31,34H,3,8-9,14-15,20-22H2,1-2H3,(H,35,38).
What are the key properties of 9H-fluoren-9-ylmethyl N-[2-[ethyl-[2-(4-methoxyanilino)ethyl]carbamoyl]cyclohexyl]carbamate?
9H-fluoren-9-ylmethyl N-[2-[ethyl-[2-(4-methoxyanilino)ethyl]carbamoyl]cyclohexyl]carbamate has a molecular weight of 541.69 g/mol, XLogP of 6.05, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[2-[ethyl-[2-(4-methoxyanilino)ethyl]carbamoyl]cyclohexyl]carbamate is sourced from PubChem (CID 59733170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).