acetic acid;4-(3-aminopropoxy)-3-chloro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide

C18H25ClN4O4 — CID 154904797

IUPACacetic acid;4-(3-aminopropoxy)-3-chloro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
SMILESCC(=O)O.CN(Cc1cnn(C)c1)C(=O)c1ccc(OCCCN)c(Cl)c1
InChIInChI=1S/C16H21ClN4O2.C2H4O2/c1-20(10-12-9-19-21(2)11-12)16(22)13-4-5-15(14(17)8-13)23-7-3-6-18;1-2(3)4/h4-5,8-9,11H,3,6-7,10,18H2,1-2H3;1H3,(H,3,4)
InChIKeyHOZPHEYSOOVANJ-UHFFFAOYSA-N
MW396.88 g/mol
LogP2.16
Rot. Bonds7

About acetic acid;4-(3-aminopropoxy)-3-chloro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide

acetic acid;4-(3-aminopropoxy)-3-chloro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide (PubChem CID 154904797) has the molecular formula C18H25ClN4O4 and a molecular weight of 396.88 g/mol. Its IUPAC name is acetic acid;4-(3-aminopropoxy)-3-chloro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide.

Molecular Properties

Compound Nameacetic acid;4-(3-aminopropoxy)-3-chloro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
PubChem CID154904797
Molecular FormulaC18H25ClN4O4
Molecular Weight396.88 g/mol
Exact Mass396.16
IUPAC Nameacetic acid;4-(3-aminopropoxy)-3-chloro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
SMILESCC(=O)O.CN(Cc1cnn(C)c1)C(=O)c1ccc(OCCCN)c(Cl)c1
InChIInChI=1S/C16H21ClN4O2.C2H4O2/c1-20(10-12-9-19-21(2)11-12)16(22)13-4-5-15(14(17)8-13)23-7-3-6-18;1-2(3)4/h4-5,8-9,11H,3,6-7,10,18H2,1-2H3;1H3,(H,3,4)
InChIKeyHOZPHEYSOOVANJ-UHFFFAOYSA-N
XLogP2.16
TPSA110.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-chloro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 54905632
3,5-dichloro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 31843005
4-amino-N,3-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 54905633
(E)-3-[3-chloro-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-enoic acid
CID 103003836
5-chloro-6-(ethylamino)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyridine-3-carboxamide
CID 62177921
N-[(4-chlorophenyl)methyl]-N,1-dimethylpyrazole-4-carboxamide
CID 86908026
3,5-diamino-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 61139345
3-(3-aminoprop-1-ynyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 61439785
2-amino-6-chloro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 63659531
N-[(1-benzylpyrazol-4-yl)methyl]-3,4-diethoxy-N-methylbenzamide
CID 31798331
3-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-nitrobenzamide
CID 62681106
3,4-diethoxy-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylbenzamide
CID 39891647

Frequently Asked Questions

What is the IUPAC name of acetic acid;4-(3-aminopropoxy)-3-chloro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide?
The IUPAC name of acetic acid;4-(3-aminopropoxy)-3-chloro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide (CID 154904797) is acetic acid;4-(3-aminopropoxy)-3-chloro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide.
What is the SMILES notation for acetic acid;4-(3-aminopropoxy)-3-chloro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide?
The canonical SMILES for acetic acid;4-(3-aminopropoxy)-3-chloro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide is CC(=O)O.CN(Cc1cnn(C)c1)C(=O)c1ccc(OCCCN)c(Cl)c1.
What is the InChIKey of acetic acid;4-(3-aminopropoxy)-3-chloro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide?
The InChIKey is HOZPHEYSOOVANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O2.C2H4O2/c1-20(10-12-9-19-21(2)11-12)16(22)13-4-5-15(14(17)8-13)23-7-3-6-18;1-2(3)4/h4-5,8-9,11H,3,6-7,10,18H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;4-(3-aminopropoxy)-3-chloro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide?
acetic acid;4-(3-aminopropoxy)-3-chloro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide has a molecular weight of 396.88 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-(3-aminopropoxy)-3-chloro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide is sourced from PubChem (CID 154904797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).