4-[[3-(3-bromoanilino)piperidine-1-carbonyl]amino]butanoic acid

C16H22BrN3O3 — CID 122022578

IUPAC4-[[3-(3-bromoanilino)piperidine-1-carbonyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)N1CCCC(Nc2cccc(Br)c2)C1
InChIInChI=1S/C16H22BrN3O3/c17-12-4-1-5-13(10-12)19-14-6-3-9-20(11-14)16(23)18-8-2-7-15(21)22/h1,4-5,10,14,19H,2-3,6-9,11H2,(H,18,23)(H,21,22)
InChIKeyMKDRIAAWNNJDBB-UHFFFAOYSA-N
MW384.27 g/mol
LogP2.90
Rot. Bonds6

About 4-[[3-(3-bromoanilino)piperidine-1-carbonyl]amino]butanoic acid

4-[[3-(3-bromoanilino)piperidine-1-carbonyl]amino]butanoic acid (PubChem CID 122022578) has the molecular formula C16H22BrN3O3 and a molecular weight of 384.27 g/mol. Its IUPAC name is 4-[[3-(3-bromoanilino)piperidine-1-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[3-(3-bromoanilino)piperidine-1-carbonyl]amino]butanoic acid
PubChem CID122022578
Molecular FormulaC16H22BrN3O3
Molecular Weight384.27 g/mol
Exact Mass383.08
IUPAC Name4-[[3-(3-bromoanilino)piperidine-1-carbonyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)N1CCCC(Nc2cccc(Br)c2)C1
InChIInChI=1S/C16H22BrN3O3/c17-12-4-1-5-13(10-12)19-14-6-3-9-20(11-14)16(23)18-8-2-7-15(21)22/h1,4-5,10,14,19H,2-3,6-9,11H2,(H,18,23)(H,21,22)
InChIKeyMKDRIAAWNNJDBB-UHFFFAOYSA-N
XLogP2.90
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(3-bromophenyl)pyrrolidine-1-carbonyl]amino]butanoic acid
CID 122021512
[(3S)-3-(3-bromoanilino)piperidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 125139715
[3-(3-bromoanilino)piperidin-1-yl]-(2-methylindazol-3-yl)methanone
CID 139005846
4-[[1-(2-phenylacetyl)piperidin-3-yl]carbamoylamino]butanoic acid
CID 122013601
4-[(4-phenylpiperidine-1-carbonyl)amino]butanoic acid
CID 122021606
2-chloro-1-[(3S)-3-[3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone
CID 146567789
4-[(4-phenylpiperazine-1-carbonyl)amino]butanoic acid
CID 61183899
N-(3-bromophenyl)-1-ethylazepan-4-amine
CID 65072536
ethyl 4-(3-bromoanilino)piperidine-1-carboxylate
CID 43762800
4-[[2-(4-bromophenyl)morpholine-4-carbonyl]amino]butanoic acid
CID 122021453
(3-bromophenyl)-[(3R)-3-(methylamino)piperidin-1-yl]methanone
CID 94475878
1-[(3R)-3-(3-fluoroanilino)piperidin-1-yl]-3-(1-methylpiperidin-4-yl)propan-1-one
CID 95713603

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3-bromoanilino)piperidine-1-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[[3-(3-bromoanilino)piperidine-1-carbonyl]amino]butanoic acid (CID 122022578) is 4-[[3-(3-bromoanilino)piperidine-1-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[3-(3-bromoanilino)piperidine-1-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[3-(3-bromoanilino)piperidine-1-carbonyl]amino]butanoic acid is O=C(O)CCCNC(=O)N1CCCC(Nc2cccc(Br)c2)C1.
What is the InChIKey of 4-[[3-(3-bromoanilino)piperidine-1-carbonyl]amino]butanoic acid?
The InChIKey is MKDRIAAWNNJDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O3/c17-12-4-1-5-13(10-12)19-14-6-3-9-20(11-14)16(23)18-8-2-7-15(21)22/h1,4-5,10,14,19H,2-3,6-9,11H2,(H,18,23)(H,21,22).
What are the key properties of 4-[[3-(3-bromoanilino)piperidine-1-carbonyl]amino]butanoic acid?
4-[[3-(3-bromoanilino)piperidine-1-carbonyl]amino]butanoic acid has a molecular weight of 384.27 g/mol, XLogP of 2.90, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3-bromoanilino)piperidine-1-carbonyl]amino]butanoic acid is sourced from PubChem (CID 122022578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).