acetic acid;4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-(formamidomethoxy)benzamide

C17H27ClN4O5 — CID 88513966

IUPACacetic acid;4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-(formamidomethoxy)benzamide
SMILESCC(=O)O.CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OCNC=O
InChIInChI=1S/C15H23ClN4O3.C2H4O2/c1-3-20(4-2)6-5-19-15(22)11-7-12(16)13(17)8-14(11)23-10-18-9-21;1-2(3)4/h7-9H,3-6,10,17H2,1-2H3,(H,18,21)(H,19,22);1H3,(H,3,4)
InChIKeyKTOSJALUTJXBRC-UHFFFAOYSA-N
MW402.88 g/mol
LogP1.17
Rot. Bonds10

About acetic acid;4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-(formamidomethoxy)benzamide

acetic acid;4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-(formamidomethoxy)benzamide (PubChem CID 88513966) has the molecular formula C17H27ClN4O5 and a molecular weight of 402.88 g/mol. Its IUPAC name is acetic acid;4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-(formamidomethoxy)benzamide.

Molecular Properties

Compound Nameacetic acid;4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-(formamidomethoxy)benzamide
PubChem CID88513966
Molecular FormulaC17H27ClN4O5
Molecular Weight402.88 g/mol
Exact Mass402.17
IUPAC Nameacetic acid;4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-(formamidomethoxy)benzamide
SMILESCC(=O)O.CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OCNC=O
InChIInChI=1S/C15H23ClN4O3.C2H4O2/c1-3-20(4-2)6-5-19-15(22)11-7-12(16)13(17)8-14(11)23-10-18-9-21;1-2(3)4/h7-9H,3-6,10,17H2,1-2H3,(H,18,21)(H,19,22);1H3,(H,3,4)
InChIKeyKTOSJALUTJXBRC-UHFFFAOYSA-N
XLogP1.17
TPSA133.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 51.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetic acid;4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-(formamidomethoxy)benzamide?
The IUPAC name of acetic acid;4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-(formamidomethoxy)benzamide (CID 88513966) is acetic acid;4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-(formamidomethoxy)benzamide.
What is the SMILES notation for acetic acid;4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-(formamidomethoxy)benzamide?
The canonical SMILES for acetic acid;4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-(formamidomethoxy)benzamide is CC(=O)O.CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OCNC=O.
What is the InChIKey of acetic acid;4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-(formamidomethoxy)benzamide?
The InChIKey is KTOSJALUTJXBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN4O3.C2H4O2/c1-3-20(4-2)6-5-19-15(22)11-7-12(16)13(17)8-14(11)23-10-18-9-21;1-2(3)4/h7-9H,3-6,10,17H2,1-2H3,(H,18,21)(H,19,22);1H3,(H,3,4).
What are the key properties of acetic acid;4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-(formamidomethoxy)benzamide?
acetic acid;4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-(formamidomethoxy)benzamide has a molecular weight of 402.88 g/mol, XLogP of 1.17, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-(formamidomethoxy)benzamide is sourced from PubChem (CID 88513966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).