tert-butyl N-methyl-N-[methyl-[(1S,3S)-3-[(N'-methylcarbamimidoyl)amino]cyclopentyl]amino]carbamate

C14H29N5O2 — CID 170129986

IUPACtert-butyl N-methyl-N-[methyl-[(1S,3S)-3-[(N'-methylcarbamimidoyl)amino]cyclopentyl]amino]carbamate
SMILESC/N=C(\N)N[C@H]1CC[C@H](N(C)N(C)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H29N5O2/c1-14(2,3)21-13(20)19(6)18(5)11-8-7-10(9-11)17-12(15)16-4/h10-11H,7-9H2,1-6H3,(H3,15,16,17)/t10-,11-/m0/s1
InChIKeyADWGZTKLNDTSNW-QWRGUYRKSA-N
MW299.42 g/mol
LogP1.16
Rot. Bonds3

About tert-butyl N-methyl-N-[methyl-[(1S,3S)-3-[(N'-methylcarbamimidoyl)amino]cyclopentyl]amino]carbamate

tert-butyl N-methyl-N-[methyl-[(1S,3S)-3-[(N'-methylcarbamimidoyl)amino]cyclopentyl]amino]carbamate (PubChem CID 170129986) has the molecular formula C14H29N5O2 and a molecular weight of 299.42 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[methyl-[(1S,3S)-3-[(N'-methylcarbamimidoyl)amino]cyclopentyl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[methyl-[(1S,3S)-3-[(N'-methylcarbamimidoyl)amino]cyclopentyl]amino]carbamate
PubChem CID170129986
Molecular FormulaC14H29N5O2
Molecular Weight299.42 g/mol
Exact Mass299.23
IUPAC Nametert-butyl N-methyl-N-[methyl-[(1S,3S)-3-[(N'-methylcarbamimidoyl)amino]cyclopentyl]amino]carbamate
SMILESC/N=C(\N)N[C@H]1CC[C@H](N(C)N(C)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H29N5O2/c1-14(2,3)21-13(20)19(6)18(5)11-8-7-10(9-11)17-12(15)16-4/h10-11H,7-9H2,1-6H3,(H3,15,16,17)/t10-,11-/m0/s1
InChIKeyADWGZTKLNDTSNW-QWRGUYRKSA-N
XLogP1.16
TPSA83.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-methyl-N-[[(1S,3S)-3-[(N'-methylcarbamimidoyl)amino]cyclopentyl]amino]carbamate
CID 170130568
tert-butyl (3R)-3-[(N'-methylcarbamimidoyl)amino]pyrrolidine-1-carboxylate
CID 167022048
tert-butyl N-methyl-N-[4-(methylamino)cyclohexyl]carbamate;hydrochloride
CID 18397394
tert-butyl N-[4-[(4-aminocyclohexyl)amino]cyclohexyl]-N-methylcarbamate
CID 107255751
2-[[2-[bis(carboxymethyl)amino]-4-[(N'-methylcarbamimidoyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid
CID 58864144
tert-butyl N-cyclopropyl-N-[2-(cyclopropylamino)-1-hydroxy-2-oxoethyl]carbamate
CID 69406259
tert-butyl N-[4-[(3-methoxycyclobutyl)amino]cyclohexyl]-N-methylcarbamate
CID 107255901
tert-butyl N-[4-[carbamothioyl(methyl)amino]cyclohexyl]carbamate
CID 141083473
[(1S,3R)-3-acetylcyclopentyl]carbamic acid;tert-butyl N-[(1R,3S)-3-acetylcyclopentyl]-N-tert-butylcarbamate
CID 163321663
tert-butyl N-methyl-N-[2-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111529092
tert-butyl N-methyl-N-[4-[(3-methylcyclobutyl)amino]cyclohexyl]carbamate
CID 107255790
tert-butyl N-[(3S)-3-aminocyclopentyl]-N-methylcarbamate
CID 146670008

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[methyl-[(1S,3S)-3-[(N'-methylcarbamimidoyl)amino]cyclopentyl]amino]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[methyl-[(1S,3S)-3-[(N'-methylcarbamimidoyl)amino]cyclopentyl]amino]carbamate (CID 170129986) is tert-butyl N-methyl-N-[methyl-[(1S,3S)-3-[(N'-methylcarbamimidoyl)amino]cyclopentyl]amino]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[methyl-[(1S,3S)-3-[(N'-methylcarbamimidoyl)amino]cyclopentyl]amino]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[methyl-[(1S,3S)-3-[(N'-methylcarbamimidoyl)amino]cyclopentyl]amino]carbamate is C/N=C(\N)N[C@H]1CC[C@H](N(C)N(C)C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-methyl-N-[methyl-[(1S,3S)-3-[(N'-methylcarbamimidoyl)amino]cyclopentyl]amino]carbamate?
The InChIKey is ADWGZTKLNDTSNW-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H29N5O2/c1-14(2,3)21-13(20)19(6)18(5)11-8-7-10(9-11)17-12(15)16-4/h10-11H,7-9H2,1-6H3,(H3,15,16,17)/t10-,11-/m0/s1.
What are the key properties of tert-butyl N-methyl-N-[methyl-[(1S,3S)-3-[(N'-methylcarbamimidoyl)amino]cyclopentyl]amino]carbamate?
tert-butyl N-methyl-N-[methyl-[(1S,3S)-3-[(N'-methylcarbamimidoyl)amino]cyclopentyl]amino]carbamate has a molecular weight of 299.42 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[methyl-[(1S,3S)-3-[(N'-methylcarbamimidoyl)amino]cyclopentyl]amino]carbamate is sourced from PubChem (CID 170129986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).