tert-butyl N-[1-(4-aminobutylamino)-3-(2,5-difluorophenyl)propan-2-yl]carbamate

C18H29F2N3O2 — CID 58075986

IUPACtert-butyl N-[1-(4-aminobutylamino)-3-(2,5-difluorophenyl)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CNCCCCN)Cc1cc(F)ccc1F
InChIInChI=1S/C18H29F2N3O2/c1-18(2,3)25-17(24)23-15(12-22-9-5-4-8-21)11-13-10-14(19)6-7-16(13)20/h6-7,10,15,22H,4-5,8-9,11-12,21H2,1-3H3,(H,23,24)
InChIKeySAMVKSFSDJVZKJ-UHFFFAOYSA-N
MW357.45 g/mol
LogP2.73
Rot. Bonds9

About tert-butyl N-[1-(4-aminobutylamino)-3-(2,5-difluorophenyl)propan-2-yl]carbamate

tert-butyl N-[1-(4-aminobutylamino)-3-(2,5-difluorophenyl)propan-2-yl]carbamate (PubChem CID 58075986) has the molecular formula C18H29F2N3O2 and a molecular weight of 357.45 g/mol. Its IUPAC name is tert-butyl N-[1-(4-aminobutylamino)-3-(2,5-difluorophenyl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-aminobutylamino)-3-(2,5-difluorophenyl)propan-2-yl]carbamate
PubChem CID58075986
Molecular FormulaC18H29F2N3O2
Molecular Weight357.45 g/mol
Exact Mass357.22
IUPAC Nametert-butyl N-[1-(4-aminobutylamino)-3-(2,5-difluorophenyl)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CNCCCCN)Cc1cc(F)ccc1F
InChIInChI=1S/C18H29F2N3O2/c1-18(2,3)25-17(24)23-15(12-22-9-5-4-8-21)11-13-10-14(19)6-7-16(13)20/h6-7,10,15,22H,4-5,8-9,11-12,21H2,1-3H3,(H,23,24)
InChIKeySAMVKSFSDJVZKJ-UHFFFAOYSA-N
XLogP2.73
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-(4-aminobutylamino)-3-(2,5-difluorophenyl)propan-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

tert-butyl N-[1-(2,5-difluorophenyl)pent-4-yn-2-yl]carbamate
CID 145006311
tert-butyl N-[1-(2,5-difluorophenyl)-4-[[(7R,8R)-7-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-phenylnonyl]amino]butan-2-yl]carbamate
CID 58075960
methyl 4-(2-amino-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 138688067
tert-butyl N-[3-[(2,5-difluorophenyl)methyl]-4-hydroxybutyl]carbamate
CID 139293274
tert-butyl N-[1-(2,5-difluorophenyl)-3-[[3-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]benzoyl]amino]propan-2-yl]carbamate
CID 163954546
tert-butyl N-[3-(2,5-difluorophenyl)-2-oxopropyl]carbamate;molecular hydrogen
CID 143562529
tert-butyl N-[1-(pentylamino)butan-2-yl]carbamate
CID 107250285
tert-butyl N-[(2R)-4-[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]ethylamino]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 163202893
3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]-4-(2,4,5-trifluorophenyl)butanoic acid
CID 155892713
tert-butyl N-[1-[3-(3,6-difluorocarbazol-9-yl)propylamino]propan-2-yl]carbamate
CID 144944403
tert-butyl N-[(2R)-1-(2,5-difluorophenyl)-4-(6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)-4-oxobutan-2-yl]carbamate
CID 141238299
tert-butyl N-[3-[(2,4-difluorophenyl)methylamino]propyl]carbamate
CID 78942148

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-aminobutylamino)-3-(2,5-difluorophenyl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-aminobutylamino)-3-(2,5-difluorophenyl)propan-2-yl]carbamate (CID 58075986) is tert-butyl N-[1-(4-aminobutylamino)-3-(2,5-difluorophenyl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-aminobutylamino)-3-(2,5-difluorophenyl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-aminobutylamino)-3-(2,5-difluorophenyl)propan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CNCCCCN)Cc1cc(F)ccc1F.
What is the InChIKey of tert-butyl N-[1-(4-aminobutylamino)-3-(2,5-difluorophenyl)propan-2-yl]carbamate?
The InChIKey is SAMVKSFSDJVZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F2N3O2/c1-18(2,3)25-17(24)23-15(12-22-9-5-4-8-21)11-13-10-14(19)6-7-16(13)20/h6-7,10,15,22H,4-5,8-9,11-12,21H2,1-3H3,(H,23,24).
What are the key properties of tert-butyl N-[1-(4-aminobutylamino)-3-(2,5-difluorophenyl)propan-2-yl]carbamate?
tert-butyl N-[1-(4-aminobutylamino)-3-(2,5-difluorophenyl)propan-2-yl]carbamate has a molecular weight of 357.45 g/mol, XLogP of 2.73, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-aminobutylamino)-3-(2,5-difluorophenyl)propan-2-yl]carbamate is sourced from PubChem (CID 58075986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).