ethyl N-[1-(diaminomethylideneamino)-4-methylpentan-2-yl]carbamate

C10H22N4O2 — CID 110927322

IUPACethyl N-[1-(diaminomethylideneamino)-4-methylpentan-2-yl]carbamate
SMILESCCOC(=O)NC(CN=C(N)N)CC(C)C
InChIInChI=1S/C10H22N4O2/c1-4-16-10(15)14-8(5-7(2)3)6-13-9(11)12/h7-8H,4-6H2,1-3H3,(H,14,15)(H4,11,12,13)
InChIKeyBQHYMIFGQIBKRB-UHFFFAOYSA-N
MW230.31 g/mol
LogP0.42
Rot. Bonds6

About ethyl N-[1-(diaminomethylideneamino)-4-methylpentan-2-yl]carbamate

ethyl N-[1-(diaminomethylideneamino)-4-methylpentan-2-yl]carbamate (PubChem CID 110927322) has the molecular formula C10H22N4O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is ethyl N-[1-(diaminomethylideneamino)-4-methylpentan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-(diaminomethylideneamino)-4-methylpentan-2-yl]carbamate
PubChem CID110927322
Molecular FormulaC10H22N4O2
Molecular Weight230.31 g/mol
Exact Mass230.17
IUPAC Nameethyl N-[1-(diaminomethylideneamino)-4-methylpentan-2-yl]carbamate
SMILESCCOC(=O)NC(CN=C(N)N)CC(C)C
InChIInChI=1S/C10H22N4O2/c1-4-16-10(15)14-8(5-7(2)3)6-13-9(11)12/h7-8H,4-6H2,1-3H3,(H,14,15)(H4,11,12,13)
InChIKeyBQHYMIFGQIBKRB-UHFFFAOYSA-N
XLogP0.42
TPSA102.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[1-[[amino(diethylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
CID 111069555
ethyl N-[4-methyl-1-[[N'-(2-methylpropyl)carbamimidoyl]amino]pentan-2-yl]carbamate
CID 111069550
ethyl N-[1-[[ethylamino(propylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
CID 111228612
ethyl N-[(2S)-1-amino-4-methylpentan-2-yl]carbamate
CID 39869686
ethyl N-(1-amino-4-methylpentan-2-yl)carbamate
CID 43810663
ethyl N-[4-methyl-1-[[N'-(2-methylpropyl)carbamimidoyl]amino]pentan-2-yl]carbamate;hydroiodide
CID 111069549
ethyl N-[1-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate
CID 111237963
ethyl N-[1-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
CID 110956517
ethyl N-[1-[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate
CID 111946207
ethyl N-[1-[[ethylamino-(3-methoxypropylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
CID 110976196
ethyl N-[1-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
CID 110963732
ethyl N-[1-[[amino-(2-methoxyanilino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
CID 111069529

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-(diaminomethylideneamino)-4-methylpentan-2-yl]carbamate?
The IUPAC name of ethyl N-[1-(diaminomethylideneamino)-4-methylpentan-2-yl]carbamate (CID 110927322) is ethyl N-[1-(diaminomethylideneamino)-4-methylpentan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[1-(diaminomethylideneamino)-4-methylpentan-2-yl]carbamate?
The canonical SMILES for ethyl N-[1-(diaminomethylideneamino)-4-methylpentan-2-yl]carbamate is CCOC(=O)NC(CN=C(N)N)CC(C)C.
What is the InChIKey of ethyl N-[1-(diaminomethylideneamino)-4-methylpentan-2-yl]carbamate?
The InChIKey is BQHYMIFGQIBKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N4O2/c1-4-16-10(15)14-8(5-7(2)3)6-13-9(11)12/h7-8H,4-6H2,1-3H3,(H,14,15)(H4,11,12,13).
What are the key properties of ethyl N-[1-(diaminomethylideneamino)-4-methylpentan-2-yl]carbamate?
ethyl N-[1-(diaminomethylideneamino)-4-methylpentan-2-yl]carbamate has a molecular weight of 230.31 g/mol, XLogP of 0.42, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-(diaminomethylideneamino)-4-methylpentan-2-yl]carbamate is sourced from PubChem (CID 110927322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).