1-(5,6-dichloro-1-ethyl-4-nitrobenzimidazol-2-yl)piperidin-3-amine

C14H17Cl2N5O2 — CID 162138792

IUPAC1-(5,6-dichloro-1-ethyl-4-nitrobenzimidazol-2-yl)piperidin-3-amine
SMILESCCn1c(N2CCCC(N)C2)nc2c([N+](=O)[O-])c(Cl)c(Cl)cc21
InChIInChI=1S/C14H17Cl2N5O2/c1-2-20-10-6-9(15)11(16)13(21(22)23)12(10)18-14(20)19-5-3-4-8(17)7-19/h6,8H,2-5,7,17H2,1H3
InChIKeyYHFYMERYXXPFEH-UHFFFAOYSA-N
MW358.23 g/mol
LogP3.20
Rot. Bonds3

About 1-(5,6-dichloro-1-ethyl-4-nitrobenzimidazol-2-yl)piperidin-3-amine

1-(5,6-dichloro-1-ethyl-4-nitrobenzimidazol-2-yl)piperidin-3-amine (PubChem CID 162138792) has the molecular formula C14H17Cl2N5O2 and a molecular weight of 358.23 g/mol. Its IUPAC name is 1-(5,6-dichloro-1-ethyl-4-nitrobenzimidazol-2-yl)piperidin-3-amine.

Molecular Properties

Compound Name1-(5,6-dichloro-1-ethyl-4-nitrobenzimidazol-2-yl)piperidin-3-amine
PubChem CID162138792
Molecular FormulaC14H17Cl2N5O2
Molecular Weight358.23 g/mol
Exact Mass357.08
IUPAC Name1-(5,6-dichloro-1-ethyl-4-nitrobenzimidazol-2-yl)piperidin-3-amine
SMILESCCn1c(N2CCCC(N)C2)nc2c([N+](=O)[O-])c(Cl)c(Cl)cc21
InChIInChI=1S/C14H17Cl2N5O2/c1-2-20-10-6-9(15)11(16)13(21(22)23)12(10)18-14(20)19-5-3-4-8(17)7-19/h6,8H,2-5,7,17H2,1H3
InChIKeyYHFYMERYXXPFEH-UHFFFAOYSA-N
XLogP3.20
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-(5,6-dichloro-1-ethyl-4-nitrobenzimidazol-2-yl)pyrrolidin-3-amine;hydrochloride
CID 135144674
(3R)-1-[5,6-dibromo-1-(cyclopropylmethyl)-4-nitrobenzimidazol-2-yl]piperidin-3-amine
CID 135144740
(3R)-1-(5,6-dibromo-4-nitro-1-propylbenzimidazol-2-yl)pyrrolidin-3-amine
CID 135144683
(3S)-1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-3-amine
CID 90242359
1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-3-amine;hydrochloride
CID 135144719
[1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-3-yl]methanol
CID 118524591
(3R)-1-(5-bromo-6-fluoro-4-nitro-1-propan-2-ylbenzimidazol-2-yl)pyrrolidin-3-amine;hydrochloride
CID 135144696
2-[(3S)-3-aminopiperidin-1-yl]-3-benzyl-5,6-dimethylimidazo[4,5-d]pyridazine-4,7-dione;dihydrochloride
CID 11339674
3-[(2-aminophenyl)methyl]-2-[(3R)-3-aminopiperidin-1-yl]-6,8-dichloroquinazolin-4-one
CID 70341723
1-(5-methyl-3-nitro-2-pyridinyl)piperidin-3-amine
CID 66279399
2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-7-fluoro-5-methylimidazo[4,5-c]quinolin-4-one;hydrochloride
CID 71458240
(3R)-1-(4-methyl-2-nitrophenyl)piperidin-3-amine
CID 102985903

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dichloro-1-ethyl-4-nitrobenzimidazol-2-yl)piperidin-3-amine?
The IUPAC name of 1-(5,6-dichloro-1-ethyl-4-nitrobenzimidazol-2-yl)piperidin-3-amine (CID 162138792) is 1-(5,6-dichloro-1-ethyl-4-nitrobenzimidazol-2-yl)piperidin-3-amine.
What is the SMILES notation for 1-(5,6-dichloro-1-ethyl-4-nitrobenzimidazol-2-yl)piperidin-3-amine?
The canonical SMILES for 1-(5,6-dichloro-1-ethyl-4-nitrobenzimidazol-2-yl)piperidin-3-amine is CCn1c(N2CCCC(N)C2)nc2c([N+](=O)[O-])c(Cl)c(Cl)cc21.
What is the InChIKey of 1-(5,6-dichloro-1-ethyl-4-nitrobenzimidazol-2-yl)piperidin-3-amine?
The InChIKey is YHFYMERYXXPFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2N5O2/c1-2-20-10-6-9(15)11(16)13(21(22)23)12(10)18-14(20)19-5-3-4-8(17)7-19/h6,8H,2-5,7,17H2,1H3.
What are the key properties of 1-(5,6-dichloro-1-ethyl-4-nitrobenzimidazol-2-yl)piperidin-3-amine?
1-(5,6-dichloro-1-ethyl-4-nitrobenzimidazol-2-yl)piperidin-3-amine has a molecular weight of 358.23 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dichloro-1-ethyl-4-nitrobenzimidazol-2-yl)piperidin-3-amine is sourced from PubChem (CID 162138792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).