tert-butyl N-[3-[[ethylamino-[4-[methyl(propan-2-yl)amino]butylamino]methylidene]amino]propyl]carbamate

C19H41N5O2 — CID 111887153

IUPACtert-butyl N-[3-[[ethylamino-[4-[methyl(propan-2-yl)amino]butylamino]methylidene]amino]propyl]carbamate
SMILESCCN/C(=N\CCCNC(=O)OC(C)(C)C)NCCCCN(C)C(C)C
InChIInChI=1S/C19H41N5O2/c1-8-20-17(21-12-9-10-15-24(7)16(2)3)22-13-11-14-23-18(25)26-19(4,5)6/h16H,8-15H2,1-7H3,(H,23,25)(H2,20,21,22)
InChIKeyFRHXBVHJLHPEHM-UHFFFAOYSA-N
MW371.57 g/mol
LogP2.58
Rot. Bonds11

About tert-butyl N-[3-[[ethylamino-[4-[methyl(propan-2-yl)amino]butylamino]methylidene]amino]propyl]carbamate

tert-butyl N-[3-[[ethylamino-[4-[methyl(propan-2-yl)amino]butylamino]methylidene]amino]propyl]carbamate (PubChem CID 111887153) has the molecular formula C19H41N5O2 and a molecular weight of 371.57 g/mol. Its IUPAC name is tert-butyl N-[3-[[ethylamino-[4-[methyl(propan-2-yl)amino]butylamino]methylidene]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[ethylamino-[4-[methyl(propan-2-yl)amino]butylamino]methylidene]amino]propyl]carbamate
PubChem CID111887153
Molecular FormulaC19H41N5O2
Molecular Weight371.57 g/mol
Exact Mass371.33
IUPAC Nametert-butyl N-[3-[[ethylamino-[4-[methyl(propan-2-yl)amino]butylamino]methylidene]amino]propyl]carbamate
SMILESCCN/C(=N\CCCNC(=O)OC(C)(C)C)NCCCCN(C)C(C)C
InChIInChI=1S/C19H41N5O2/c1-8-20-17(21-12-9-10-15-24(7)16(2)3)22-13-11-14-23-18(25)26-19(4,5)6/h16H,8-15H2,1-7H3,(H,23,25)(H2,20,21,22)
InChIKeyFRHXBVHJLHPEHM-UHFFFAOYSA-N
XLogP2.58
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.57
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111248908
tert-butyl N-[3-[[ethylamino-[2-(2-methylpropanoylamino)ethylamino]methylidene]amino]propyl]carbamate
CID 111887387
tert-butyl N-[3-[[butylamino(ethylamino)methylidene]amino]propyl]carbamate
CID 111150576
tert-butyl N-[3-[[[3-(diethylamino)propylamino]-(ethylamino)methylidene]amino]propyl]carbamate
CID 111887623
tert-butyl N-[3-[[ethylamino-(2-ethylsulfonylethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111887382
tert-butyl N-[2-[[N-ethyl-N'-[2-[ethyl(propan-2-yl)amino]ethyl]carbamimidoyl]amino]ethyl]carbamate
CID 111883691
tert-butyl N-[3-[[[2-(2,2-dimethylpropanoylamino)ethylamino]-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111886232
2-(3-ethoxypropyl)-1-ethyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide
CID 111222196
tert-butyl N-[2-[(N-ethyl-N'-pentylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide
CID 111129883
tert-butyl N-[3-[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111240918
tert-butyl N-[2-[[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]ethyl]carbamate
CID 111885119
1-ethyl-3-(2-methoxyethyl)-2-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 110942648

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[ethylamino-[4-[methyl(propan-2-yl)amino]butylamino]methylidene]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[ethylamino-[4-[methyl(propan-2-yl)amino]butylamino]methylidene]amino]propyl]carbamate (CID 111887153) is tert-butyl N-[3-[[ethylamino-[4-[methyl(propan-2-yl)amino]butylamino]methylidene]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[ethylamino-[4-[methyl(propan-2-yl)amino]butylamino]methylidene]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[ethylamino-[4-[methyl(propan-2-yl)amino]butylamino]methylidene]amino]propyl]carbamate is CCN/C(=N\CCCNC(=O)OC(C)(C)C)NCCCCN(C)C(C)C.
What is the InChIKey of tert-butyl N-[3-[[ethylamino-[4-[methyl(propan-2-yl)amino]butylamino]methylidene]amino]propyl]carbamate?
The InChIKey is FRHXBVHJLHPEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H41N5O2/c1-8-20-17(21-12-9-10-15-24(7)16(2)3)22-13-11-14-23-18(25)26-19(4,5)6/h16H,8-15H2,1-7H3,(H,23,25)(H2,20,21,22).
What are the key properties of tert-butyl N-[3-[[ethylamino-[4-[methyl(propan-2-yl)amino]butylamino]methylidene]amino]propyl]carbamate?
tert-butyl N-[3-[[ethylamino-[4-[methyl(propan-2-yl)amino]butylamino]methylidene]amino]propyl]carbamate has a molecular weight of 371.57 g/mol, XLogP of 2.58, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[ethylamino-[4-[methyl(propan-2-yl)amino]butylamino]methylidene]amino]propyl]carbamate is sourced from PubChem (CID 111887153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).