[4-[(4-acetylpiperazin-1-yl)methyl]-N-carbamimidoylanilino] hydrogen carbonate

C15H21N5O4 — CID 140516883

IUPAC[4-[(4-acetylpiperazin-1-yl)methyl]-N-carbamimidoylanilino] hydrogen carbonate
SMILES[H]/N=C(\N)N(OC(=O)O)c1ccc(CN2CCN(C(C)=O)CC2)cc1
InChIInChI=1S/C15H21N5O4/c1-11(21)19-8-6-18(7-9-19)10-12-2-4-13(5-3-12)20(14(16)17)24-15(22)23/h2-5H,6-10H2,1H3,(H3,16,17)(H,22,23)
InChIKeyLXQOMNKMUNMAIT-UHFFFAOYSA-N
MW335.36 g/mol
LogP0.66
Rot. Bonds3

About [4-[(4-acetylpiperazin-1-yl)methyl]-N-carbamimidoylanilino] hydrogen carbonate

[4-[(4-acetylpiperazin-1-yl)methyl]-N-carbamimidoylanilino] hydrogen carbonate (PubChem CID 140516883) has the molecular formula C15H21N5O4 and a molecular weight of 335.36 g/mol. Its IUPAC name is [4-[(4-acetylpiperazin-1-yl)methyl]-N-carbamimidoylanilino] hydrogen carbonate.

Molecular Properties

Compound Name[4-[(4-acetylpiperazin-1-yl)methyl]-N-carbamimidoylanilino] hydrogen carbonate
PubChem CID140516883
Molecular FormulaC15H21N5O4
Molecular Weight335.36 g/mol
Exact Mass335.16
IUPAC Name[4-[(4-acetylpiperazin-1-yl)methyl]-N-carbamimidoylanilino] hydrogen carbonate
SMILES[H]/N=C(\N)N(OC(=O)O)c1ccc(CN2CCN(C(C)=O)CC2)cc1
InChIInChI=1S/C15H21N5O4/c1-11(21)19-8-6-18(7-9-19)10-12-2-4-13(5-3-12)20(14(16)17)24-15(22)23/h2-5H,6-10H2,1H3,(H3,16,17)(H,22,23)
InChIKeyLXQOMNKMUNMAIT-UHFFFAOYSA-N
XLogP0.66
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]ethanone
CID 30981259
1-[4-[[4-(chloromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 175453209
1-[4-[[4-(aminomethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 55004248
4-[(4-methoxyphenyl)methyl]piperazine-1-carboximidamide
CID 3043164
10-[[4-[(4,7,10-tricarboxy-1,4,7,10-tetrazacyclododec-1-yl)methyl]phenyl]methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
CID 101418290
1-[4-[(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]ethanone;sulfane
CID 170978699
1-[4-[[3-(aminomethyl)-4-methoxyphenyl]methyl]piperazin-1-yl]ethanone
CID 65340739
1-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]ethanone
CID 123780997
acetic acid;4-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzenecarboximidamide
CID 174413708
acetic acid;4-[4-[(3,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]benzenecarboximidamide
CID 174431847
N-carbamimidoyl-N-sulfamoyl-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide
CID 174549203
4-[[(3S,5R)-4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259804

Frequently Asked Questions

What is the IUPAC name of [4-[(4-acetylpiperazin-1-yl)methyl]-N-carbamimidoylanilino] hydrogen carbonate?
The IUPAC name of [4-[(4-acetylpiperazin-1-yl)methyl]-N-carbamimidoylanilino] hydrogen carbonate (CID 140516883) is [4-[(4-acetylpiperazin-1-yl)methyl]-N-carbamimidoylanilino] hydrogen carbonate.
What is the SMILES notation for [4-[(4-acetylpiperazin-1-yl)methyl]-N-carbamimidoylanilino] hydrogen carbonate?
The canonical SMILES for [4-[(4-acetylpiperazin-1-yl)methyl]-N-carbamimidoylanilino] hydrogen carbonate is [H]/N=C(\N)N(OC(=O)O)c1ccc(CN2CCN(C(C)=O)CC2)cc1.
What is the InChIKey of [4-[(4-acetylpiperazin-1-yl)methyl]-N-carbamimidoylanilino] hydrogen carbonate?
The InChIKey is LXQOMNKMUNMAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O4/c1-11(21)19-8-6-18(7-9-19)10-12-2-4-13(5-3-12)20(14(16)17)24-15(22)23/h2-5H,6-10H2,1H3,(H3,16,17)(H,22,23).
What are the key properties of [4-[(4-acetylpiperazin-1-yl)methyl]-N-carbamimidoylanilino] hydrogen carbonate?
[4-[(4-acetylpiperazin-1-yl)methyl]-N-carbamimidoylanilino] hydrogen carbonate has a molecular weight of 335.36 g/mol, XLogP of 0.66, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-acetylpiperazin-1-yl)methyl]-N-carbamimidoylanilino] hydrogen carbonate is sourced from PubChem (CID 140516883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).