tert-butyl N-[2-[[N'-[4-(4-carbamoylpiperidin-1-yl)butyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate

C20H40N6O3 — CID 111884855

IUPACtert-butyl N-[2-[[N'-[4-(4-carbamoylpiperidin-1-yl)butyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
SMILESCCN/C(=N\CCCCN1CCC(C(N)=O)CC1)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C20H40N6O3/c1-5-22-18(24-11-12-25-19(28)29-20(2,3)4)23-10-6-7-13-26-14-8-16(9-15-26)17(21)27/h16H,5-15H2,1-4H3,(H2,21,27)(H,25,28)(H2,22,23,24)
InChIKeyPQFGDJFUSCWKSJ-UHFFFAOYSA-N
MW412.58 g/mol
LogP1.04
Rot. Bonds10

About tert-butyl N-[2-[[N'-[4-(4-carbamoylpiperidin-1-yl)butyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate

tert-butyl N-[2-[[N'-[4-(4-carbamoylpiperidin-1-yl)butyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate (PubChem CID 111884855) has the molecular formula C20H40N6O3 and a molecular weight of 412.58 g/mol. Its IUPAC name is tert-butyl N-[2-[[N'-[4-(4-carbamoylpiperidin-1-yl)butyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[N'-[4-(4-carbamoylpiperidin-1-yl)butyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
PubChem CID111884855
Molecular FormulaC20H40N6O3
Molecular Weight412.58 g/mol
Exact Mass412.32
IUPAC Nametert-butyl N-[2-[[N'-[4-(4-carbamoylpiperidin-1-yl)butyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
SMILESCCN/C(=N\CCCCN1CCC(C(N)=O)CC1)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C20H40N6O3/c1-5-22-18(24-11-12-25-19(28)29-20(2,3)4)23-10-6-7-13-26-14-8-16(9-15-26)17(21)27/h16H,5-15H2,1-4H3,(H2,21,27)(H,25,28)(H2,22,23,24)
InChIKeyPQFGDJFUSCWKSJ-UHFFFAOYSA-N
XLogP1.04
TPSA121.08 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 51.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

1-[4-[[ethylamino-(2-methoxyethylamino)methylidene]amino]butyl]piperidine-4-carboxamide
CID 110940018
1-[4-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 110974061
tert-butyl 3-[[N'-[4-(4-carbamoylpiperidin-1-yl)butyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465817
tert-butyl N-[2-[(N-ethyl-N'-pentylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide
CID 111129883
1-[4-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111370318
tert-butyl N-[3-[[[2-(4-acetylpiperazin-1-yl)ethylamino]-(ethylamino)methylidene]amino]propyl]carbamate
CID 111886269
1-[4-[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]butyl]piperidine-4-carboxamide
CID 111349298
1-[4-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]butyl]piperidine-4-carboxamide
CID 111170515
tert-butyl N-[2-[[N-ethyl-N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate
CID 111884809
tert-butyl N-[2-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]ethyl]carbamate
CID 111019949
1-[4-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111383223
tert-butyl N-[5-(3-carbamoylpyrrolidin-1-yl)pentyl]carbamate
CID 126820899

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N'-[4-(4-carbamoylpiperidin-1-yl)butyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[N'-[4-(4-carbamoylpiperidin-1-yl)butyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate (CID 111884855) is tert-butyl N-[2-[[N'-[4-(4-carbamoylpiperidin-1-yl)butyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[N'-[4-(4-carbamoylpiperidin-1-yl)butyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[N'-[4-(4-carbamoylpiperidin-1-yl)butyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate is CCN/C(=N\CCCCN1CCC(C(N)=O)CC1)NCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[N'-[4-(4-carbamoylpiperidin-1-yl)butyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate?
The InChIKey is PQFGDJFUSCWKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N6O3/c1-5-22-18(24-11-12-25-19(28)29-20(2,3)4)23-10-6-7-13-26-14-8-16(9-15-26)17(21)27/h16H,5-15H2,1-4H3,(H2,21,27)(H,25,28)(H2,22,23,24).
What are the key properties of tert-butyl N-[2-[[N'-[4-(4-carbamoylpiperidin-1-yl)butyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[N'-[4-(4-carbamoylpiperidin-1-yl)butyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate has a molecular weight of 412.58 g/mol, XLogP of 1.04, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N'-[4-(4-carbamoylpiperidin-1-yl)butyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate is sourced from PubChem (CID 111884855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).