(butan-2-ylideneamino) N-[6-[[(E)-butan-2-ylideneamino]oxycarbonylamino]hexyl]carbamate

C16H30N4O4 — CID 153406535

IUPAC(butan-2-ylideneamino) N-[6-[[(E)-butan-2-ylideneamino]oxycarbonylamino]hexyl]carbamate
SMILESCCC(C)=NOC(=O)NCCCCCCNC(=O)O/N=C(\C)CC
InChIInChI=1S/C16H30N4O4/c1-5-13(3)19-23-15(21)17-11-9-7-8-10-12-18-16(22)24-20-14(4)6-2/h5-12H2,1-4H3,(H,17,21)(H,18,22)/b19-13+,20-14?
InChIKeyLRYMDVSGHWBGPH-SHTSLDKLSA-N
MW342.44 g/mol
LogP3.57
Rot. Bonds11

About (butan-2-ylideneamino) N-[6-[[(E)-butan-2-ylideneamino]oxycarbonylamino]hexyl]carbamate

(butan-2-ylideneamino) N-[6-[[(E)-butan-2-ylideneamino]oxycarbonylamino]hexyl]carbamate (PubChem CID 153406535) has the molecular formula C16H30N4O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is (butan-2-ylideneamino) N-[6-[[(E)-butan-2-ylideneamino]oxycarbonylamino]hexyl]carbamate.

Molecular Properties

Compound Name(butan-2-ylideneamino) N-[6-[[(E)-butan-2-ylideneamino]oxycarbonylamino]hexyl]carbamate
PubChem CID153406535
Molecular FormulaC16H30N4O4
Molecular Weight342.44 g/mol
Exact Mass342.23
IUPAC Name(butan-2-ylideneamino) N-[6-[[(E)-butan-2-ylideneamino]oxycarbonylamino]hexyl]carbamate
SMILESCCC(C)=NOC(=O)NCCCCCCNC(=O)O/N=C(\C)CC
InChIInChI=1S/C16H30N4O4/c1-5-13(3)19-23-15(21)17-11-9-7-8-10-12-18-16(22)24-20-14(4)6-2/h5-12H2,1-4H3,(H,17,21)(H,18,22)/b19-13+,20-14?
InChIKeyLRYMDVSGHWBGPH-SHTSLDKLSA-N
XLogP3.57
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(butan-2-ylideneamino) N-[6-[3,5-bis[6-[(butan-2-ylideneamino)oxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate
CID 53421642
2-[(butan-2-ylideneamino)oxycarbonylamino]ethyl prop-2-enoate
CID 87421458
[(butan-2-ylideneamino)oxycarbonylamino]methyl 2-methylbutanoate
CID 122533665
methyl (1E)-N-(butylcarbamoyloxy)ethanimidothioate
CID 6454409
2-[[(Z)-butan-2-ylideneamino]oxycarbonylamino]ethyl 2-(2-aminoethyl)-2,3,3-trimethylbutanoate
CID 145353862
methyl N-[10-(methoxycarbonylamino)decyl]carbamate
CID 54285968
[(E)-butan-2-ylideneamino] carbonochloridate
CID 11051834
methyl N-nonylcarbamate
CID 5102101
methyl N-[4-(methoxycarbonylamino)butyl]carbamate
CID 2255932
nonylcarbamoperoxoic acid
CID 140999734
methyl 6-[[(2-amino-1-cyano-2-oxoethylidene)amino]oxycarbonylamino]hexanoate
CID 54114401
[4-[(E)-C-methyl-N-[6-[[(E)-1-[4-(2-methylprop-2-enoyloxy)phenyl]ethylideneamino]oxycarbonylamino]hexylcarbamoyloxy]carbonimidoyl]phenyl] 2-methylprop-2-enoate
CID 177408604

Frequently Asked Questions

What is the IUPAC name of (butan-2-ylideneamino) N-[6-[[(E)-butan-2-ylideneamino]oxycarbonylamino]hexyl]carbamate?
The IUPAC name of (butan-2-ylideneamino) N-[6-[[(E)-butan-2-ylideneamino]oxycarbonylamino]hexyl]carbamate (CID 153406535) is (butan-2-ylideneamino) N-[6-[[(E)-butan-2-ylideneamino]oxycarbonylamino]hexyl]carbamate.
What is the SMILES notation for (butan-2-ylideneamino) N-[6-[[(E)-butan-2-ylideneamino]oxycarbonylamino]hexyl]carbamate?
The canonical SMILES for (butan-2-ylideneamino) N-[6-[[(E)-butan-2-ylideneamino]oxycarbonylamino]hexyl]carbamate is CCC(C)=NOC(=O)NCCCCCCNC(=O)O/N=C(\C)CC.
What is the InChIKey of (butan-2-ylideneamino) N-[6-[[(E)-butan-2-ylideneamino]oxycarbonylamino]hexyl]carbamate?
The InChIKey is LRYMDVSGHWBGPH-SHTSLDKLSA-N. The full InChI is InChI=1S/C16H30N4O4/c1-5-13(3)19-23-15(21)17-11-9-7-8-10-12-18-16(22)24-20-14(4)6-2/h5-12H2,1-4H3,(H,17,21)(H,18,22)/b19-13+,20-14?.
What are the key properties of (butan-2-ylideneamino) N-[6-[[(E)-butan-2-ylideneamino]oxycarbonylamino]hexyl]carbamate?
(butan-2-ylideneamino) N-[6-[[(E)-butan-2-ylideneamino]oxycarbonylamino]hexyl]carbamate has a molecular weight of 342.44 g/mol, XLogP of 3.57, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (butan-2-ylideneamino) N-[6-[[(E)-butan-2-ylideneamino]oxycarbonylamino]hexyl]carbamate is sourced from PubChem (CID 153406535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).