ethoxycarbonyl 4-butoxybenzenecarboximidate;hydrochloride

C14H20ClNO4 — CID 174486227

IUPACethoxycarbonyl 4-butoxybenzenecarboximidate;hydrochloride
SMILESCl.[H]/N=C(\OC(=O)OCC)c1ccc(OCCCC)cc1
InChIInChI=1S/C14H19NO4.ClH/c1-3-5-10-18-12-8-6-11(7-9-12)13(15)19-14(16)17-4-2;/h6-9,15H,3-5,10H2,1-2H3;1H/b15-13-;
InChIKeySIESXUJYONCNRN-ZDCVYKBASA-N
MW301.77 g/mol
LogP3.79
Rot. Bonds6

About ethoxycarbonyl 4-butoxybenzenecarboximidate;hydrochloride

ethoxycarbonyl 4-butoxybenzenecarboximidate;hydrochloride (PubChem CID 174486227) has the molecular formula C14H20ClNO4 and a molecular weight of 301.77 g/mol. Its IUPAC name is ethoxycarbonyl 4-butoxybenzenecarboximidate;hydrochloride.

Molecular Properties

Compound Nameethoxycarbonyl 4-butoxybenzenecarboximidate;hydrochloride
PubChem CID174486227
Molecular FormulaC14H20ClNO4
Molecular Weight301.77 g/mol
Exact Mass301.11
IUPAC Nameethoxycarbonyl 4-butoxybenzenecarboximidate;hydrochloride
SMILESCl.[H]/N=C(\OC(=O)OCC)c1ccc(OCCCC)cc1
InChIInChI=1S/C14H19NO4.ClH/c1-3-5-10-18-12-8-6-11(7-9-12)13(15)19-14(16)17-4-2;/h6-9,15H,3-5,10H2,1-2H3;1H/b15-13-;
InChIKeySIESXUJYONCNRN-ZDCVYKBASA-N
XLogP3.79
TPSA68.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

4-butoxybenzenecarboximidamide
CID 3015454
ethyl 4-[3-[4-[3-[4-(C-ethoxycarbonimidoyl)phenoxy]propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzenecarboximidate
CID 58996541
ethyl 4-octoxybenzoate
CID 18955745
ethyl 4-(4-butoxybenzoyl)benzoate
CID 70804443
ethyl 4-decoxybenzoate
CID 3706251
ethyl 4-(4-carbamimidoylphenoxy)butanoate
CID 23371394
2-amino-1-(4-butoxyphenyl)ethanone;hydrochloride
CID 173461436
4-octoxybenzenecarboximidamide
CID 3302492
ethyl 4-(4-pentoxyphenyl)benzoate
CID 70928367
4-butoxybenzamide;ethyl carbonochloridate
CID 174486229
propyl 4-butoxybenzoate
CID 43389566
(4-hexoxybenzoyl) 4-hexoxybenzoate
CID 71407529

Frequently Asked Questions

What is the IUPAC name of ethoxycarbonyl 4-butoxybenzenecarboximidate;hydrochloride?
The IUPAC name of ethoxycarbonyl 4-butoxybenzenecarboximidate;hydrochloride (CID 174486227) is ethoxycarbonyl 4-butoxybenzenecarboximidate;hydrochloride.
What is the SMILES notation for ethoxycarbonyl 4-butoxybenzenecarboximidate;hydrochloride?
The canonical SMILES for ethoxycarbonyl 4-butoxybenzenecarboximidate;hydrochloride is Cl.[H]/N=C(\OC(=O)OCC)c1ccc(OCCCC)cc1.
What is the InChIKey of ethoxycarbonyl 4-butoxybenzenecarboximidate;hydrochloride?
The InChIKey is SIESXUJYONCNRN-ZDCVYKBASA-N. The full InChI is InChI=1S/C14H19NO4.ClH/c1-3-5-10-18-12-8-6-11(7-9-12)13(15)19-14(16)17-4-2;/h6-9,15H,3-5,10H2,1-2H3;1H/b15-13-;.
What are the key properties of ethoxycarbonyl 4-butoxybenzenecarboximidate;hydrochloride?
ethoxycarbonyl 4-butoxybenzenecarboximidate;hydrochloride has a molecular weight of 301.77 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxycarbonyl 4-butoxybenzenecarboximidate;hydrochloride is sourced from PubChem (CID 174486227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).