tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 4-(4-chlorophenyl)-4-cyanopiperidine-1-carboxylate;2-(4-chlorophenyl)acetonitrile

C34H44Cl4N4O4 — CID 160790682

About tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 4-(4-chlorophenyl)-4-cyanopiperidine-1-carboxylate;2-(4-chlorophenyl)acetonitrile

tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 4-(4-chlorophenyl)-4-cyanopiperidine-1-carboxylate;2-(4-chlorophenyl)acetonitrile (PubChem CID 160790682) has the molecular formula C34H44Cl4N4O4 and a molecular weight of 714.56 g/mol. Its IUPAC name is tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 4-(4-chlorophenyl)-4-cyanopiperidine-1-carboxylate;2-(4-chlorophenyl)acetonitrile.

Molecular Properties

• Compound Name: tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 4-(4-chlorophenyl)-4-cyanopiperidine-1-carboxylate;2-(4-chlorophenyl)acetonitrile
• PubChem CID: 160790682
• Molecular Formula: C34H44Cl4N4O4
• Molecular Weight: 714.56 g/mol
• Exact Mass: 712.21
• IUPAC Name: tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 4-(4-chlorophenyl)-4-cyanopiperidine-1-carboxylate;2-(4-chlorophenyl)acetonitrile
• SMILES: CC(C)(C)OC(=O)N(CCCl)CCCl.CC(C)(C)OC(=O)N1CCC(C#N)(c2ccc(Cl)cc2)CC1.N#CCc1ccc(Cl)cc1
• InChI: InChI=1S/C17H21ClN2O2.C9H17Cl2NO2.C8H6ClN/c1-16(2,3)22-15(21)20-10-8-17(12-19,9-11-20)13-4-6-14(18)7-5-13;1-9(2,3)14-8(13)12(6-4-10)7-5-11;9-8-3-1-7(2-4-8)5-6-10/h4-7H,8-11H2,1-3H3;4-7H2,1-3H3;1-4H,5H2
• InChIKey: SBUCIAPTBSCSNE-UHFFFAOYSA-N
• XLogP: 9.24
• TPSA: 106.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.56
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 4-(4-chlorophenyl)-4-cyanopiperidine-1-carboxylate;2-(4-chlorophenyl)acetonitrile?

The IUPAC name of tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 4-(4-chlorophenyl)-4-cyanopiperidine-1-carboxylate;2-(4-chlorophenyl)acetonitrile (CID 160790682) is tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 4-(4-chlorophenyl)-4-cyanopiperidine-1-carboxylate;2-(4-chlorophenyl)acetonitrile.

What is the SMILES notation for tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 4-(4-chlorophenyl)-4-cyanopiperidine-1-carboxylate;2-(4-chlorophenyl)acetonitrile?

The canonical SMILES for tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 4-(4-chlorophenyl)-4-cyanopiperidine-1-carboxylate;2-(4-chlorophenyl)acetonitrile is CC(C)(C)OC(=O)N(CCCl)CCCl.CC(C)(C)OC(=O)N1CCC(C#N)(c2ccc(Cl)cc2)CC1.N#CCc1ccc(Cl)cc1.

What is the InChIKey of tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 4-(4-chlorophenyl)-4-cyanopiperidine-1-carboxylate;2-(4-chlorophenyl)acetonitrile?

The InChIKey is SBUCIAPTBSCSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O2.C9H17Cl2NO2.C8H6ClN/c1-16(2,3)22-15(21)20-10-8-17(12-19,9-11-20)13-4-6-14(18)7-5-13;1-9(2,3)14-8(13)12(6-4-10)7-5-11;9-8-3-1-7(2-4-8)5-6-10/h4-7H,8-11H2,1-3H3;4-7H2,1-3H3;1-4H,5H2.

What are the key properties of tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 4-(4-chlorophenyl)-4-cyanopiperidine-1-carboxylate;2-(4-chlorophenyl)acetonitrile?

tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 4-(4-chlorophenyl)-4-cyanopiperidine-1-carboxylate;2-(4-chlorophenyl)acetonitrile has a molecular weight of 714.56 g/mol, XLogP of 9.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 4-(4-chlorophenyl)-4-cyanopiperidine-1-carboxylate;2-(4-chlorophenyl)acetonitrile is sourced from PubChem (CID 160790682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).