N-(1-amino-2-methylpropylidene)-4-[4-[(6-bromo-5-methyl-3-pyridinyl)oxy]butan-2-yl]piperidine-1-carboxamide

C20H31BrN4O2 — CID 91358903

IUPACN-(1-amino-2-methylpropylidene)-4-[4-[(6-bromo-5-methyl-3-pyridinyl)oxy]butan-2-yl]piperidine-1-carboxamide
SMILESCc1cc(OCCC(C)C2CCN(C(=O)N=C(N)C(C)C)CC2)cnc1Br
InChIInChI=1S/C20H31BrN4O2/c1-13(2)19(22)24-20(26)25-8-5-16(6-9-25)14(3)7-10-27-17-11-15(4)18(21)23-12-17/h11-14,16H,5-10H2,1-4H3,(H2,22,24,26)
InChIKeyXAQLNSLAKUMLCE-UHFFFAOYSA-N
MW439.40 g/mol
LogP4.40
Rot. Bonds6

About N-(1-amino-2-methylpropylidene)-4-[4-[(6-bromo-5-methyl-3-pyridinyl)oxy]butan-2-yl]piperidine-1-carboxamide

N-(1-amino-2-methylpropylidene)-4-[4-[(6-bromo-5-methyl-3-pyridinyl)oxy]butan-2-yl]piperidine-1-carboxamide (PubChem CID 91358903) has the molecular formula C20H31BrN4O2 and a molecular weight of 439.40 g/mol. Its IUPAC name is N-(1-amino-2-methylpropylidene)-4-[4-[(6-bromo-5-methyl-3-pyridinyl)oxy]butan-2-yl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(1-amino-2-methylpropylidene)-4-[4-[(6-bromo-5-methyl-3-pyridinyl)oxy]butan-2-yl]piperidine-1-carboxamide
PubChem CID91358903
Molecular FormulaC20H31BrN4O2
Molecular Weight439.40 g/mol
Exact Mass438.16
IUPAC NameN-(1-amino-2-methylpropylidene)-4-[4-[(6-bromo-5-methyl-3-pyridinyl)oxy]butan-2-yl]piperidine-1-carboxamide
SMILESCc1cc(OCCC(C)C2CCN(C(=O)N=C(N)C(C)C)CC2)cnc1Br
InChIInChI=1S/C20H31BrN4O2/c1-13(2)19(22)24-20(26)25-8-5-16(6-9-25)14(3)7-10-27-17-11-15(4)18(21)23-12-17/h11-14,16H,5-10H2,1-4H3,(H2,22,24,26)
InChIKeyXAQLNSLAKUMLCE-UHFFFAOYSA-N
XLogP4.40
TPSA80.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.40
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-(1-amino-2-methylpropylidene)-4-[4-[(6-bromo-5-methyl-3-pyridinyl)oxy]butan-2-yl]piperidine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[(3R)-3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]phenyl]acetic acid
CID 143776672
N-(1-amino-2-methylpropylidene)-4-[4-[2-[3-amino-4-(2-oxopiperidin-1-ium-1-ylidene)pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxamide
CID 91508791
4-[(2R)-4-[4-[(1S)-1-amino-2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-fluorophenoxy]butan-2-yl]-N-(1-amino-2-methylpropylidene)piperidine-1-carboxamide
CID 143776741
tert-butyl N-[1-[4-[(3R)-3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]-2-methylphenyl]-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 143776576
N-(1-amino-2-methylpropylidene)-4-[4-[2-[3-amino-4-[(2-oxopiperidin-1-ium-1-ylidene)methyl]pyrrolidin-1-yl]-4-methylpyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxamide
CID 91481597
N-(1-aminopropylidene)-4-[4-[2-[3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxamide
CID 91547795
tert-butyl N-[(2S,3S)-3-[4-[(3R)-3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]-2-fluorophenyl]-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 143776652
tert-butyl N-[(1S)-1-[4-[(3R)-3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]-2-fluorophenyl]-2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 143776606
2-[4-[3-[1-[(Z)-(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]-2-methylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 143776645
methyl 4-[(3R)-3-[1-(2,2-dimethylpropanoyloxy)piperidin-4-yl]butoxy]-2-methylbenzoate
CID 174629704
[(3S,4S)-4-amino-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 53491969
ethyl 6-[3-[1-[(Z)-(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propylamino]-2-methylpyridine-3-carboxylate
CID 143923599

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2-methylpropylidene)-4-[4-[(6-bromo-5-methyl-3-pyridinyl)oxy]butan-2-yl]piperidine-1-carboxamide?
The IUPAC name of N-(1-amino-2-methylpropylidene)-4-[4-[(6-bromo-5-methyl-3-pyridinyl)oxy]butan-2-yl]piperidine-1-carboxamide (CID 91358903) is N-(1-amino-2-methylpropylidene)-4-[4-[(6-bromo-5-methyl-3-pyridinyl)oxy]butan-2-yl]piperidine-1-carboxamide.
What is the SMILES notation for N-(1-amino-2-methylpropylidene)-4-[4-[(6-bromo-5-methyl-3-pyridinyl)oxy]butan-2-yl]piperidine-1-carboxamide?
The canonical SMILES for N-(1-amino-2-methylpropylidene)-4-[4-[(6-bromo-5-methyl-3-pyridinyl)oxy]butan-2-yl]piperidine-1-carboxamide is Cc1cc(OCCC(C)C2CCN(C(=O)N=C(N)C(C)C)CC2)cnc1Br.
What is the InChIKey of N-(1-amino-2-methylpropylidene)-4-[4-[(6-bromo-5-methyl-3-pyridinyl)oxy]butan-2-yl]piperidine-1-carboxamide?
The InChIKey is XAQLNSLAKUMLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BrN4O2/c1-13(2)19(22)24-20(26)25-8-5-16(6-9-25)14(3)7-10-27-17-11-15(4)18(21)23-12-17/h11-14,16H,5-10H2,1-4H3,(H2,22,24,26).
What are the key properties of N-(1-amino-2-methylpropylidene)-4-[4-[(6-bromo-5-methyl-3-pyridinyl)oxy]butan-2-yl]piperidine-1-carboxamide?
N-(1-amino-2-methylpropylidene)-4-[4-[(6-bromo-5-methyl-3-pyridinyl)oxy]butan-2-yl]piperidine-1-carboxamide has a molecular weight of 439.40 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-2-methylpropylidene)-4-[4-[(6-bromo-5-methyl-3-pyridinyl)oxy]butan-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 91358903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).