butyl (NE)-N-[amino(pyrrolidin-1-yl)methylidene]carbamimidate;hydrochloride

C10H21ClN4O — CID 142734960

IUPACbutyl (NE)-N-[amino(pyrrolidin-1-yl)methylidene]carbamimidate;hydrochloride
SMILESCl.[H]/N=C(/N=C(\N)N1CCCC1)OCCCC
InChIInChI=1S/C10H20N4O.ClH/c1-2-3-8-15-10(12)13-9(11)14-6-4-5-7-14;/h2-8H2,1H3,(H3,11,12,13);1H
InChIKeyRZUOYYNMCVWNRK-UHFFFAOYSA-N
MW248.76 g/mol
LogP1.57
Rot. Bonds3

About butyl (NE)-N-[amino(pyrrolidin-1-yl)methylidene]carbamimidate;hydrochloride

butyl (NE)-N-[amino(pyrrolidin-1-yl)methylidene]carbamimidate;hydrochloride (PubChem CID 142734960) has the molecular formula C10H21ClN4O and a molecular weight of 248.76 g/mol. Its IUPAC name is butyl (NE)-N-[amino(pyrrolidin-1-yl)methylidene]carbamimidate;hydrochloride.

Molecular Properties

Compound Namebutyl (NE)-N-[amino(pyrrolidin-1-yl)methylidene]carbamimidate;hydrochloride
PubChem CID142734960
Molecular FormulaC10H21ClN4O
Molecular Weight248.76 g/mol
Exact Mass248.14
IUPAC Namebutyl (NE)-N-[amino(pyrrolidin-1-yl)methylidene]carbamimidate;hydrochloride
SMILESCl.[H]/N=C(/N=C(\N)N1CCCC1)OCCCC
InChIInChI=1S/C10H20N4O.ClH/c1-2-3-8-15-10(12)13-9(11)14-6-4-5-7-14;/h2-8H2,1H3,(H3,11,12,13);1H
InChIKeyRZUOYYNMCVWNRK-UHFFFAOYSA-N
XLogP1.57
TPSA74.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.76
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl (NE)-N-[amino(pyrrolidin-1-yl)methylidene]carbamimidate;hydrochloride?
The IUPAC name of butyl (NE)-N-[amino(pyrrolidin-1-yl)methylidene]carbamimidate;hydrochloride (CID 142734960) is butyl (NE)-N-[amino(pyrrolidin-1-yl)methylidene]carbamimidate;hydrochloride.
What is the SMILES notation for butyl (NE)-N-[amino(pyrrolidin-1-yl)methylidene]carbamimidate;hydrochloride?
The canonical SMILES for butyl (NE)-N-[amino(pyrrolidin-1-yl)methylidene]carbamimidate;hydrochloride is Cl.[H]/N=C(/N=C(\N)N1CCCC1)OCCCC.
What is the InChIKey of butyl (NE)-N-[amino(pyrrolidin-1-yl)methylidene]carbamimidate;hydrochloride?
The InChIKey is RZUOYYNMCVWNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N4O.ClH/c1-2-3-8-15-10(12)13-9(11)14-6-4-5-7-14;/h2-8H2,1H3,(H3,11,12,13);1H.
What are the key properties of butyl (NE)-N-[amino(pyrrolidin-1-yl)methylidene]carbamimidate;hydrochloride?
butyl (NE)-N-[amino(pyrrolidin-1-yl)methylidene]carbamimidate;hydrochloride has a molecular weight of 248.76 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (NE)-N-[amino(pyrrolidin-1-yl)methylidene]carbamimidate;hydrochloride is sourced from PubChem (CID 142734960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).