tert-butyl N-[(2S)-1-[4-[(1-methylpiperazin-1-ium-1-yl)methyl]anilino]-1-oxopropan-2-yl]carbamate

C20H33N4O3+ — CID 167528868

IUPACtert-butyl N-[(2S)-1-[4-[(1-methylpiperazin-1-ium-1-yl)methyl]anilino]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(C[N+]2(C)CCNCC2)cc1
InChIInChI=1S/C20H32N4O3/c1-15(22-19(26)27-20(2,3)4)18(25)23-17-8-6-16(7-9-17)14-24(5)12-10-21-11-13-24/h6-9,15,21H,10-14H2,1-5H3,(H-,22,23,25,26)/p+1/t15-/m0/s1
InChIKeyZMPBPWQOURDVKB-HNNXBMFYSA-O
MW377.51 g/mol
LogP2.09
Rot. Bonds5

About tert-butyl N-[(2S)-1-[4-[(1-methylpiperazin-1-ium-1-yl)methyl]anilino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[4-[(1-methylpiperazin-1-ium-1-yl)methyl]anilino]-1-oxopropan-2-yl]carbamate (PubChem CID 167528868) has the molecular formula C20H33N4O3+ and a molecular weight of 377.51 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[4-[(1-methylpiperazin-1-ium-1-yl)methyl]anilino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[4-[(1-methylpiperazin-1-ium-1-yl)methyl]anilino]-1-oxopropan-2-yl]carbamate
PubChem CID167528868
Molecular FormulaC20H33N4O3+
Molecular Weight377.51 g/mol
Exact Mass377.25
IUPAC Nametert-butyl N-[(2S)-1-[4-[(1-methylpiperazin-1-ium-1-yl)methyl]anilino]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(C[N+]2(C)CCNCC2)cc1
InChIInChI=1S/C20H32N4O3/c1-15(22-19(26)27-20(2,3)4)18(25)23-17-8-6-16(7-9-17)14-24(5)12-10-21-11-13-24/h6-9,15,21H,10-14H2,1-5H3,(H-,22,23,25,26)/p+1/t15-/m0/s1
InChIKeyZMPBPWQOURDVKB-HNNXBMFYSA-O
XLogP2.09
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2S)-1-[4-[(1-methylpiperazin-1-ium-1-yl)methyl]anilino]-1-oxopropan-2-yl]carbamate 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

9H-fluoren-9-ylmethyl 4-methyl-4-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]methyl]piperazin-4-ium-1-carboxylate bromide
CID 175923576
tert-butyl N-[(2R)-1-[4-[4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]anilino]-1-oxopropan-2-yl]carbamate
CID 163359763
tert-butyl N-[(2S)-1-[[(2S)-1-[4-(chloromethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 164512763
tert-butyl N-[1-oxo-1-(4-propan-2-yloxyanilino)propan-2-yl]carbamate
CID 71505185
tert-butyl N-[2-[[1-(4-ethylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
CID 176555922
tert-butyl N-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]carbamate
CID 43184932
tert-butyl N-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
CID 14440786
tert-butyl N-[(2R)-1-(3,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
CID 14440788
methyl 2-hydroxy-2-[4-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]phenyl]acetate
CID 171536041
tert-butyl N-[1-oxo-1-[(6-phenylmethoxy-3-pyridinyl)amino]propan-2-yl]carbamate
CID 55960876
2-(hydroxymethyl)-5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzenesulfonic acid
CID 155320256
tert-butyl N-[[1-(4-methylanilino)-1-oxopropan-2-yl]amino]carbamate
CID 134508363

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[4-[(1-methylpiperazin-1-ium-1-yl)methyl]anilino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[4-[(1-methylpiperazin-1-ium-1-yl)methyl]anilino]-1-oxopropan-2-yl]carbamate (CID 167528868) is tert-butyl N-[(2S)-1-[4-[(1-methylpiperazin-1-ium-1-yl)methyl]anilino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[4-[(1-methylpiperazin-1-ium-1-yl)methyl]anilino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[4-[(1-methylpiperazin-1-ium-1-yl)methyl]anilino]-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(C[N+]2(C)CCNCC2)cc1.
What is the InChIKey of tert-butyl N-[(2S)-1-[4-[(1-methylpiperazin-1-ium-1-yl)methyl]anilino]-1-oxopropan-2-yl]carbamate?
The InChIKey is ZMPBPWQOURDVKB-HNNXBMFYSA-O. The full InChI is InChI=1S/C20H32N4O3/c1-15(22-19(26)27-20(2,3)4)18(25)23-17-8-6-16(7-9-17)14-24(5)12-10-21-11-13-24/h6-9,15,21H,10-14H2,1-5H3,(H-,22,23,25,26)/p+1/t15-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[4-[(1-methylpiperazin-1-ium-1-yl)methyl]anilino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[4-[(1-methylpiperazin-1-ium-1-yl)methyl]anilino]-1-oxopropan-2-yl]carbamate has a molecular weight of 377.51 g/mol, XLogP of 2.09, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[4-[(1-methylpiperazin-1-ium-1-yl)methyl]anilino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 167528868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).