9H-fluoren-9-ylmethyl N-[[4-[(3,4-dimethoxyphenyl)methyl-methylcarbamoyl]phenyl]methyl]carbamate

C33H32N2O5 — CID 59704031

IUPAC9H-fluoren-9-ylmethyl N-[[4-[(3,4-dimethoxyphenyl)methyl-methylcarbamoyl]phenyl]methyl]carbamate
SMILESCOc1ccc(CN(C)C(=O)c2ccc(CNC(=O)OCC3c4ccccc4-c4ccccc43)cc2)cc1OC
InChIInChI=1S/C33H32N2O5/c1-35(20-23-14-17-30(38-2)31(18-23)39-3)32(36)24-15-12-22(13-16-24)19-34-33(37)40-21-29-27-10-6-4-8-25(27)26-9-5-7-11-28(26)29/h4-18,29H,19-21H2,1-3H3,(H,34,37)
InChIKeyHHZUMVLCCXFEIQ-UHFFFAOYSA-N
MW536.63 g/mol
LogP6.01
Rot. Bonds9

About 9H-fluoren-9-ylmethyl N-[[4-[(3,4-dimethoxyphenyl)methyl-methylcarbamoyl]phenyl]methyl]carbamate

9H-fluoren-9-ylmethyl N-[[4-[(3,4-dimethoxyphenyl)methyl-methylcarbamoyl]phenyl]methyl]carbamate (PubChem CID 59704031) has the molecular formula C33H32N2O5 and a molecular weight of 536.63 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[[4-[(3,4-dimethoxyphenyl)methyl-methylcarbamoyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[[4-[(3,4-dimethoxyphenyl)methyl-methylcarbamoyl]phenyl]methyl]carbamate
PubChem CID59704031
Molecular FormulaC33H32N2O5
Molecular Weight536.63 g/mol
Exact Mass536.23
IUPAC Name9H-fluoren-9-ylmethyl N-[[4-[(3,4-dimethoxyphenyl)methyl-methylcarbamoyl]phenyl]methyl]carbamate
SMILESCOc1ccc(CN(C)C(=O)c2ccc(CNC(=O)OCC3c4ccccc4-c4ccccc43)cc2)cc1OC
InChIInChI=1S/C33H32N2O5/c1-35(20-23-14-17-30(38-2)31(18-23)39-3)32(36)24-15-12-22(13-16-24)19-34-33(37)40-21-29-27-10-6-4-8-25(27)26-9-5-7-11-28(26)29/h4-18,29H,19-21H2,1-3H3,(H,34,37)
InChIKeyHHZUMVLCCXFEIQ-UHFFFAOYSA-N
XLogP6.01
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.63
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoate
CID 24720878
4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-methoxybenzoic acid
CID 136547452
4-amino-N-[(3,4-dimethoxyphenyl)methyl]-N-methylbenzamide
CID 10424874
2-(3,4-dimethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170895527
4-(acetamidomethyl)-N-[(4-methoxy-3-methylphenyl)methyl]-N-methylbenzamide
CID 155945610
N-[(3,4-dimethoxyphenyl)methyl]-4-[(2-methoxyphenyl)sulfamoyl]-N-methylbenzamide
CID 26594486
5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-methylbenzoic acid
CID 172639206
N-[(3,4-dimethoxyphenyl)methyl]-4-(ethylsulfonylamino)-N-methylbenzamide
CID 92679282
9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-[5-(hydroxymethyl)-2-methoxyphenyl]propyl]carbamate
CID 170834464
tert-butyl N-[[4-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-methylamino]propyl]phenyl]methyl]carbamate
CID 59988350
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-phenoxybenzamide
CID 17442743
4-amino-N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methylbenzamide
CID 60963073

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[[4-[(3,4-dimethoxyphenyl)methyl-methylcarbamoyl]phenyl]methyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[[4-[(3,4-dimethoxyphenyl)methyl-methylcarbamoyl]phenyl]methyl]carbamate (CID 59704031) is 9H-fluoren-9-ylmethyl N-[[4-[(3,4-dimethoxyphenyl)methyl-methylcarbamoyl]phenyl]methyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[[4-[(3,4-dimethoxyphenyl)methyl-methylcarbamoyl]phenyl]methyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[[4-[(3,4-dimethoxyphenyl)methyl-methylcarbamoyl]phenyl]methyl]carbamate is COc1ccc(CN(C)C(=O)c2ccc(CNC(=O)OCC3c4ccccc4-c4ccccc43)cc2)cc1OC.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[[4-[(3,4-dimethoxyphenyl)methyl-methylcarbamoyl]phenyl]methyl]carbamate?
The InChIKey is HHZUMVLCCXFEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O5/c1-35(20-23-14-17-30(38-2)31(18-23)39-3)32(36)24-15-12-22(13-16-24)19-34-33(37)40-21-29-27-10-6-4-8-25(27)26-9-5-7-11-28(26)29/h4-18,29H,19-21H2,1-3H3,(H,34,37).
What are the key properties of 9H-fluoren-9-ylmethyl N-[[4-[(3,4-dimethoxyphenyl)methyl-methylcarbamoyl]phenyl]methyl]carbamate?
9H-fluoren-9-ylmethyl N-[[4-[(3,4-dimethoxyphenyl)methyl-methylcarbamoyl]phenyl]methyl]carbamate has a molecular weight of 536.63 g/mol, XLogP of 6.01, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[[4-[(3,4-dimethoxyphenyl)methyl-methylcarbamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 59704031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).