(1-chloronaphthalen-2-yl) 4-[6-(methylamino)hexanoyl]-3-(nitrosomethyl)piperazine-1-carboxylate

C23H29ClN4O4 — CID 142354352

IUPAC(1-chloronaphthalen-2-yl) 4-[6-(methylamino)hexanoyl]-3-(nitrosomethyl)piperazine-1-carboxylate
SMILESCNCCCCCC(=O)N1CCN(C(=O)Oc2ccc3ccccc3c2Cl)CC1CN=O
InChIInChI=1S/C23H29ClN4O4/c1-25-12-6-2-3-9-21(29)28-14-13-27(16-18(28)15-26-31)23(30)32-20-11-10-17-7-4-5-8-19(17)22(20)24/h4-5,7-8,10-11,18,25H,2-3,6,9,12-16H2,1H3
InChIKeyUGOMKLKHWSIKPN-UHFFFAOYSA-N
MW460.96 g/mol
LogP4.05
Rot. Bonds9

About (1-chloronaphthalen-2-yl) 4-[6-(methylamino)hexanoyl]-3-(nitrosomethyl)piperazine-1-carboxylate

(1-chloronaphthalen-2-yl) 4-[6-(methylamino)hexanoyl]-3-(nitrosomethyl)piperazine-1-carboxylate (PubChem CID 142354352) has the molecular formula C23H29ClN4O4 and a molecular weight of 460.96 g/mol. Its IUPAC name is (1-chloronaphthalen-2-yl) 4-[6-(methylamino)hexanoyl]-3-(nitrosomethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name(1-chloronaphthalen-2-yl) 4-[6-(methylamino)hexanoyl]-3-(nitrosomethyl)piperazine-1-carboxylate
PubChem CID142354352
Molecular FormulaC23H29ClN4O4
Molecular Weight460.96 g/mol
Exact Mass460.19
IUPAC Name(1-chloronaphthalen-2-yl) 4-[6-(methylamino)hexanoyl]-3-(nitrosomethyl)piperazine-1-carboxylate
SMILESCNCCCCCC(=O)N1CCN(C(=O)Oc2ccc3ccccc3c2Cl)CC1CN=O
InChIInChI=1S/C23H29ClN4O4/c1-25-12-6-2-3-9-21(29)28-14-13-27(16-18(28)15-26-31)23(30)32-20-11-10-17-7-4-5-8-19(17)22(20)24/h4-5,7-8,10-11,18,25H,2-3,6,9,12-16H2,1H3
InChIKeyUGOMKLKHWSIKPN-UHFFFAOYSA-N
XLogP4.05
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.96
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-chloronaphthalen-2-yl) 4-[6-(methylamino)hexanoyl]-3-(nitrosomethyl)piperazine-1-carboxylate?
The IUPAC name of (1-chloronaphthalen-2-yl) 4-[6-(methylamino)hexanoyl]-3-(nitrosomethyl)piperazine-1-carboxylate (CID 142354352) is (1-chloronaphthalen-2-yl) 4-[6-(methylamino)hexanoyl]-3-(nitrosomethyl)piperazine-1-carboxylate.
What is the SMILES notation for (1-chloronaphthalen-2-yl) 4-[6-(methylamino)hexanoyl]-3-(nitrosomethyl)piperazine-1-carboxylate?
The canonical SMILES for (1-chloronaphthalen-2-yl) 4-[6-(methylamino)hexanoyl]-3-(nitrosomethyl)piperazine-1-carboxylate is CNCCCCCC(=O)N1CCN(C(=O)Oc2ccc3ccccc3c2Cl)CC1CN=O.
What is the InChIKey of (1-chloronaphthalen-2-yl) 4-[6-(methylamino)hexanoyl]-3-(nitrosomethyl)piperazine-1-carboxylate?
The InChIKey is UGOMKLKHWSIKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O4/c1-25-12-6-2-3-9-21(29)28-14-13-27(16-18(28)15-26-31)23(30)32-20-11-10-17-7-4-5-8-19(17)22(20)24/h4-5,7-8,10-11,18,25H,2-3,6,9,12-16H2,1H3.
What are the key properties of (1-chloronaphthalen-2-yl) 4-[6-(methylamino)hexanoyl]-3-(nitrosomethyl)piperazine-1-carboxylate?
(1-chloronaphthalen-2-yl) 4-[6-(methylamino)hexanoyl]-3-(nitrosomethyl)piperazine-1-carboxylate has a molecular weight of 460.96 g/mol, XLogP of 4.05, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloronaphthalen-2-yl) 4-[6-(methylamino)hexanoyl]-3-(nitrosomethyl)piperazine-1-carboxylate is sourced from PubChem (CID 142354352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).