9H-fluoren-9-ylmethyl N-[4-(2-amino-5-cyanophenyl)but-3-ynyl]carbamate

C26H21N3O2 — CID 170460700

IUPAC9H-fluoren-9-ylmethyl N-[4-(2-amino-5-cyanophenyl)but-3-ynyl]carbamate
SMILESN#Cc1ccc(N)c(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C26H21N3O2/c27-16-18-12-13-25(28)19(15-18)7-5-6-14-29-26(30)31-17-24-22-10-3-1-8-20(22)21-9-2-4-11-23(21)24/h1-4,8-13,15,24H,6,14,17,28H2,(H,29,30)
InChIKeyFBSSOJZMBKSWIO-UHFFFAOYSA-N
MW407.47 g/mol
LogP4.42
Rot. Bonds4

About 9H-fluoren-9-ylmethyl N-[4-(2-amino-5-cyanophenyl)but-3-ynyl]carbamate

9H-fluoren-9-ylmethyl N-[4-(2-amino-5-cyanophenyl)but-3-ynyl]carbamate (PubChem CID 170460700) has the molecular formula C26H21N3O2 and a molecular weight of 407.47 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(2-amino-5-cyanophenyl)but-3-ynyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(2-amino-5-cyanophenyl)but-3-ynyl]carbamate
PubChem CID170460700
Molecular FormulaC26H21N3O2
Molecular Weight407.47 g/mol
Exact Mass407.16
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(2-amino-5-cyanophenyl)but-3-ynyl]carbamate
SMILESN#Cc1ccc(N)c(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C26H21N3O2/c27-16-18-12-13-25(28)19(15-18)7-5-6-14-29-26(30)31-17-24-22-10-3-1-8-20(22)21-9-2-4-11-23(21)24/h1-4,8-13,15,24H,6,14,17,28H2,(H,29,30)
InChIKeyFBSSOJZMBKSWIO-UHFFFAOYSA-N
XLogP4.42
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-[4-(2-chloro-4-cyanophenyl)but-3-ynyl]carbamate
CID 170460746
9H-fluoren-9-ylmethyl N-[4-(2-aminophenyl)but-3-ynyl]carbamate
CID 170460214
9H-fluoren-9-ylmethyl N-[4-(3-cyanophenyl)but-3-ynyl]carbamate
CID 170460450
9H-fluoren-9-ylmethyl N-[4-(4-amino-3-hydroxyphenyl)but-3-ynyl]carbamate
CID 170460494
9H-fluoren-9-ylmethyl N-[4-(2-amino-4-nitrophenyl)but-3-ynyl]carbamate
CID 170461109
9H-fluoren-9-ylmethyl N-[4-(3-amino-2-hydroxyphenyl)but-3-ynyl]carbamate
CID 170460521
9H-fluoren-9-ylmethyl N-[4-(3-cyano-5-fluorophenyl)but-3-ynyl]carbamate
CID 170460758
9H-fluoren-9-ylmethyl N-[4-(2-amino-3-chloro-5-fluorophenyl)but-3-ynyl]carbamate
CID 170460796
9H-fluoren-9-ylmethyl N-[4-(6-chloro-5-cyano-3-pyridinyl)but-3-ynyl]carbamate
CID 170460691
9H-fluoren-9-ylmethyl N-[4-(2-chloro-5-nitrophenyl)but-3-ynyl]carbamate
CID 170461163
9H-fluoren-9-ylmethyl N-[4-(3-hydroxy-4-methylphenyl)but-3-ynyl]carbamate
CID 170460356
9H-fluoren-9-ylmethyl N-[4-(3,5-dichlorophenyl)but-3-ynyl]carbamate
CID 170460302

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(2-amino-5-cyanophenyl)but-3-ynyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(2-amino-5-cyanophenyl)but-3-ynyl]carbamate (CID 170460700) is 9H-fluoren-9-ylmethyl N-[4-(2-amino-5-cyanophenyl)but-3-ynyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(2-amino-5-cyanophenyl)but-3-ynyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(2-amino-5-cyanophenyl)but-3-ynyl]carbamate is N#Cc1ccc(N)c(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(2-amino-5-cyanophenyl)but-3-ynyl]carbamate?
The InChIKey is FBSSOJZMBKSWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O2/c27-16-18-12-13-25(28)19(15-18)7-5-6-14-29-26(30)31-17-24-22-10-3-1-8-20(22)21-9-2-4-11-23(21)24/h1-4,8-13,15,24H,6,14,17,28H2,(H,29,30).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(2-amino-5-cyanophenyl)but-3-ynyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(2-amino-5-cyanophenyl)but-3-ynyl]carbamate has a molecular weight of 407.47 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-(2-amino-5-cyanophenyl)but-3-ynyl]carbamate is sourced from PubChem (CID 170460700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).