9H-fluoren-9-ylmethyl N-[4-(2,3-diaminophenyl)but-3-enyl]carbamate

C25H25N3O2 — CID 170491888

IUPAC9H-fluoren-9-ylmethyl N-[4-(2,3-diaminophenyl)but-3-enyl]carbamate
SMILESNc1cccc(C=CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c1N
InChIInChI=1S/C25H25N3O2/c26-23-14-7-9-17(24(23)27)8-5-6-15-28-25(29)30-16-22-20-12-3-1-10-18(20)19-11-2-4-13-21(19)22/h1-5,7-14,22H,6,15-16,26-27H2,(H,28,29)
InChIKeyVFGNSIVNLWUYAJ-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.79
Rot. Bonds6

About 9H-fluoren-9-ylmethyl N-[4-(2,3-diaminophenyl)but-3-enyl]carbamate

9H-fluoren-9-ylmethyl N-[4-(2,3-diaminophenyl)but-3-enyl]carbamate (PubChem CID 170491888) has the molecular formula C25H25N3O2 and a molecular weight of 399.49 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(2,3-diaminophenyl)but-3-enyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(2,3-diaminophenyl)but-3-enyl]carbamate
PubChem CID170491888
Molecular FormulaC25H25N3O2
Molecular Weight399.49 g/mol
Exact Mass399.19
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(2,3-diaminophenyl)but-3-enyl]carbamate
SMILESNc1cccc(C=CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c1N
InChIInChI=1S/C25H25N3O2/c26-23-14-7-9-17(24(23)27)8-5-6-15-28-25(29)30-16-22-20-12-3-1-10-18(20)19-11-2-4-13-21(19)22/h1-5,7-14,22H,6,15-16,26-27H2,(H,28,29)
InChIKeyVFGNSIVNLWUYAJ-UHFFFAOYSA-N
XLogP4.79
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-[4-(2-phenylphenyl)but-3-enyl]carbamate
CID 170493027
9H-fluoren-9-ylmethyl N-[4-(3-fluoro-2-hydroxyphenyl)but-3-enyl]carbamate
CID 170491829
9H-fluoren-9-ylmethyl N-[4-(2-chloro-3-fluorophenyl)but-3-enyl]carbamate
CID 170491793
4-amino-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170492684
9H-fluoren-9-ylmethyl N-[3-(2-aminophenyl)prop-2-enyl]carbamate
CID 169469017
9H-fluoren-9-ylmethyl N-[4-(1-aminoisoquinolin-4-yl)but-3-enyl]carbamate
CID 170492982
9H-fluoren-9-ylmethyl N-[4-(2-amino-5-propan-2-ylphenyl)but-3-enyl]carbamate
CID 170492642
9H-fluoren-9-ylmethyl N-[4-(4-amino-3,5-dichlorophenyl)but-3-enyl]carbamate
CID 170492308
9H-fluoren-9-ylmethyl N-[4-[2-(dimethoxymethyl)phenyl]but-3-enyl]carbamate
CID 170492785
2-amino-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-4-fluorobenzoic acid
CID 170492890
9H-fluoren-9-ylmethyl N-[4-(2-amino-4-nitrophenyl)but-3-enyl]carbamate
CID 170492608
9H-fluoren-9-ylmethyl N-[4-(2,5-difluorophenyl)but-3-enyl]carbamate
CID 170491796

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(2,3-diaminophenyl)but-3-enyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(2,3-diaminophenyl)but-3-enyl]carbamate (CID 170491888) is 9H-fluoren-9-ylmethyl N-[4-(2,3-diaminophenyl)but-3-enyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(2,3-diaminophenyl)but-3-enyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(2,3-diaminophenyl)but-3-enyl]carbamate is Nc1cccc(C=CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c1N.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(2,3-diaminophenyl)but-3-enyl]carbamate?
The InChIKey is VFGNSIVNLWUYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2/c26-23-14-7-9-17(24(23)27)8-5-6-15-28-25(29)30-16-22-20-12-3-1-10-18(20)19-11-2-4-13-21(19)22/h1-5,7-14,22H,6,15-16,26-27H2,(H,28,29).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(2,3-diaminophenyl)but-3-enyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(2,3-diaminophenyl)but-3-enyl]carbamate has a molecular weight of 399.49 g/mol, XLogP of 4.79, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-(2,3-diaminophenyl)but-3-enyl]carbamate is sourced from PubChem (CID 170491888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).