tert-butyl N-[[6-[(2-aminoacetyl)amino]hexylamino]-(methylideneamino)methyl]carbamate

C15H31N5O3 — CID 150499844

IUPACtert-butyl N-[[6-[(2-aminoacetyl)amino]hexylamino]-(methylideneamino)methyl]carbamate
SMILESC=NC(NCCCCCCNC(=O)CN)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H31N5O3/c1-15(2,3)23-14(22)20-13(17-4)19-10-8-6-5-7-9-18-12(21)11-16/h13,19H,4-11,16H2,1-3H3,(H,18,21)(H,20,22)
InChIKeyHXOSLSXXQPHTIG-UHFFFAOYSA-N
MW329.45 g/mol
LogP0.72
Rot. Bonds11

About tert-butyl N-[[6-[(2-aminoacetyl)amino]hexylamino]-(methylideneamino)methyl]carbamate

tert-butyl N-[[6-[(2-aminoacetyl)amino]hexylamino]-(methylideneamino)methyl]carbamate (PubChem CID 150499844) has the molecular formula C15H31N5O3 and a molecular weight of 329.45 g/mol. Its IUPAC name is tert-butyl N-[[6-[(2-aminoacetyl)amino]hexylamino]-(methylideneamino)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[6-[(2-aminoacetyl)amino]hexylamino]-(methylideneamino)methyl]carbamate
PubChem CID150499844
Molecular FormulaC15H31N5O3
Molecular Weight329.45 g/mol
Exact Mass329.24
IUPAC Nametert-butyl N-[[6-[(2-aminoacetyl)amino]hexylamino]-(methylideneamino)methyl]carbamate
SMILESC=NC(NCCCCCCNC(=O)CN)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H31N5O3/c1-15(2,3)23-14(22)20-13(17-4)19-10-8-6-5-7-9-18-12(21)11-16/h13,19H,4-11,16H2,1-3H3,(H,18,21)(H,20,22)
InChIKeyHXOSLSXXQPHTIG-UHFFFAOYSA-N
XLogP0.72
TPSA117.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 50.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[(2-aminoacetyl)amino]propyl]carbamate
CID 23591745
tert-butyl N-[4-(3-aminopropanoylamino)butyl]carbamate
CID 175666351
[(4S)-5-[(2-aminoacetyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamic acid
CID 87743332
tert-butyl N-[6-[8-(6-aminohexanoylamino)octylamino]-6-oxohexyl]carbamate
CID 10576339
tert-butyl N-[5-(6-aminohexanoylamino)pentyl]carbamate
CID 18941878
N-[5-[(2-aminoacetyl)amino]pentyl]-2-tert-butyl-3,3-dimethylbutanamide
CID 130333097
tert-butyl N-[(5S)-5,6-diaminohexyl]carbamate
CID 10704705
tert-butyl N-[3-(1-aminopropan-2-ylamino)propyl]carbamate
CID 107241253
(methylideneamino) (2S)-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]butanoate
CID 59903305
tert-butyl N-[5-(butanoylamino)pentyl]carbamate
CID 90324113
tert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate
CID 15570048
tert-butyl N-[1-[6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 123364045

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-[(2-aminoacetyl)amino]hexylamino]-(methylideneamino)methyl]carbamate?
The IUPAC name of tert-butyl N-[[6-[(2-aminoacetyl)amino]hexylamino]-(methylideneamino)methyl]carbamate (CID 150499844) is tert-butyl N-[[6-[(2-aminoacetyl)amino]hexylamino]-(methylideneamino)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[6-[(2-aminoacetyl)amino]hexylamino]-(methylideneamino)methyl]carbamate?
The canonical SMILES for tert-butyl N-[[6-[(2-aminoacetyl)amino]hexylamino]-(methylideneamino)methyl]carbamate is C=NC(NCCCCCCNC(=O)CN)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[6-[(2-aminoacetyl)amino]hexylamino]-(methylideneamino)methyl]carbamate?
The InChIKey is HXOSLSXXQPHTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N5O3/c1-15(2,3)23-14(22)20-13(17-4)19-10-8-6-5-7-9-18-12(21)11-16/h13,19H,4-11,16H2,1-3H3,(H,18,21)(H,20,22).
What are the key properties of tert-butyl N-[[6-[(2-aminoacetyl)amino]hexylamino]-(methylideneamino)methyl]carbamate?
tert-butyl N-[[6-[(2-aminoacetyl)amino]hexylamino]-(methylideneamino)methyl]carbamate has a molecular weight of 329.45 g/mol, XLogP of 0.72, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[6-[(2-aminoacetyl)amino]hexylamino]-(methylideneamino)methyl]carbamate is sourced from PubChem (CID 150499844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).