tert-butyl N-[3-[[(2E,4Z)-5-aminohexa-2,4-dien-2-yl]-methylamino]propyl]carbamate

C15H29N3O2 — CID 129205053

IUPACtert-butyl N-[3-[[(2E,4Z)-5-aminohexa-2,4-dien-2-yl]-methylamino]propyl]carbamate
SMILESC/C(N)=C/C=C(\C)N(C)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C15H29N3O2/c1-12(16)8-9-13(2)18(6)11-7-10-17-14(19)20-15(3,4)5/h8-9H,7,10-11,16H2,1-6H3,(H,17,19)/b12-8-,13-9+
InChIKeyOSZQAUVLHJWJNC-QRBCZBMESA-N
MW283.42 g/mol
LogP2.60
Rot. Bonds6

About tert-butyl N-[3-[[(2E,4Z)-5-aminohexa-2,4-dien-2-yl]-methylamino]propyl]carbamate

tert-butyl N-[3-[[(2E,4Z)-5-aminohexa-2,4-dien-2-yl]-methylamino]propyl]carbamate (PubChem CID 129205053) has the molecular formula C15H29N3O2 and a molecular weight of 283.42 g/mol. Its IUPAC name is tert-butyl N-[3-[[(2E,4Z)-5-aminohexa-2,4-dien-2-yl]-methylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[(2E,4Z)-5-aminohexa-2,4-dien-2-yl]-methylamino]propyl]carbamate
PubChem CID129205053
Molecular FormulaC15H29N3O2
Molecular Weight283.42 g/mol
Exact Mass283.23
IUPAC Nametert-butyl N-[3-[[(2E,4Z)-5-aminohexa-2,4-dien-2-yl]-methylamino]propyl]carbamate
SMILESC/C(N)=C/C=C(\C)N(C)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C15H29N3O2/c1-12(16)8-9-13(2)18(6)11-7-10-17-14(19)20-15(3,4)5/h8-9H,7,10-11,16H2,1-6H3,(H,17,19)/b12-8-,13-9+
InChIKeyOSZQAUVLHJWJNC-QRBCZBMESA-N
XLogP2.60
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-[4-[bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl]carbamate
CID 170606638
tert-butyl N-[3-[3-aminopropyl(propyl)amino]propyl]carbamate
CID 170082175
tert-butyl N-butylcarbamate;methane
CID 153346289
methyl 3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoate
CID 166979736
tert-butyl N-(3-aminopropyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate
CID 11411236
3-[2-carboxyethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoic acid
CID 169130897
3-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoic acid
CID 71722610
tert-butyl N-[3-(1-aminoethylideneamino)propyl]carbamate
CID 158488177
tert-butyl N-[2-[[2-hydroxyethyl(methyl)carbamoyl]amino]ethyl]carbamate
CID 108864477
2-[carboxymethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetic acid
CID 141486592
tert-butyl N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]carbamate
CID 109484339
tert-butyl N-[4-[amino(carbamothioyl)amino]butyl]carbamate
CID 129112999

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(2E,4Z)-5-aminohexa-2,4-dien-2-yl]-methylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[(2E,4Z)-5-aminohexa-2,4-dien-2-yl]-methylamino]propyl]carbamate (CID 129205053) is tert-butyl N-[3-[[(2E,4Z)-5-aminohexa-2,4-dien-2-yl]-methylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[(2E,4Z)-5-aminohexa-2,4-dien-2-yl]-methylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[(2E,4Z)-5-aminohexa-2,4-dien-2-yl]-methylamino]propyl]carbamate is C/C(N)=C/C=C(\C)N(C)CCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[[(2E,4Z)-5-aminohexa-2,4-dien-2-yl]-methylamino]propyl]carbamate?
The InChIKey is OSZQAUVLHJWJNC-QRBCZBMESA-N. The full InChI is InChI=1S/C15H29N3O2/c1-12(16)8-9-13(2)18(6)11-7-10-17-14(19)20-15(3,4)5/h8-9H,7,10-11,16H2,1-6H3,(H,17,19)/b12-8-,13-9+.
What are the key properties of tert-butyl N-[3-[[(2E,4Z)-5-aminohexa-2,4-dien-2-yl]-methylamino]propyl]carbamate?
tert-butyl N-[3-[[(2E,4Z)-5-aminohexa-2,4-dien-2-yl]-methylamino]propyl]carbamate has a molecular weight of 283.42 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[(2E,4Z)-5-aminohexa-2,4-dien-2-yl]-methylamino]propyl]carbamate is sourced from PubChem (CID 129205053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).