ethyl N-[1-[[[2-(cyclopropanecarbonylamino)ethylamino]-(ethylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate

C18H35N5O3 — CID 111928394

IUPACethyl N-[1-[[[2-(cyclopropanecarbonylamino)ethylamino]-(ethylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate
SMILESCCN/C(=N\CC(CC(C)C)NC(=O)OCC)NCCNC(=O)C1CC1
InChIInChI=1S/C18H35N5O3/c1-5-19-17(21-10-9-20-16(24)14-7-8-14)22-12-15(11-13(3)4)23-18(25)26-6-2/h13-15H,5-12H2,1-4H3,(H,20,24)(H,23,25)(H2,19,21,22)
InChIKeyCAKMHOOVJPVWKQ-UHFFFAOYSA-N
MW369.51 g/mol
LogP1.23
Rot. Bonds11

About ethyl N-[1-[[[2-(cyclopropanecarbonylamino)ethylamino]-(ethylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate

ethyl N-[1-[[[2-(cyclopropanecarbonylamino)ethylamino]-(ethylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate (PubChem CID 111928394) has the molecular formula C18H35N5O3 and a molecular weight of 369.51 g/mol. Its IUPAC name is ethyl N-[1-[[[2-(cyclopropanecarbonylamino)ethylamino]-(ethylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-[[[2-(cyclopropanecarbonylamino)ethylamino]-(ethylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate
PubChem CID111928394
Molecular FormulaC18H35N5O3
Molecular Weight369.51 g/mol
Exact Mass369.27
IUPAC Nameethyl N-[1-[[[2-(cyclopropanecarbonylamino)ethylamino]-(ethylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate
SMILESCCN/C(=N\CC(CC(C)C)NC(=O)OCC)NCCNC(=O)C1CC1
InChIInChI=1S/C18H35N5O3/c1-5-19-17(21-10-9-20-16(24)14-7-8-14)22-12-15(11-13(3)4)23-18(25)26-6-2/h13-15H,5-12H2,1-4H3,(H,20,24)(H,23,25)(H2,19,21,22)
InChIKeyCAKMHOOVJPVWKQ-UHFFFAOYSA-N
XLogP1.23
TPSA103.85 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 51.23
H-Bond Donors ≤ 54
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

ethyl N-[1-[[ethylamino(propylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
CID 111228612
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-[[ethylamino-[(2-methylcyclopropyl)amino]methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
CID 111963608
ethyl N-[1-[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
CID 111628637
ethyl N-[1-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate
CID 111237963
ethyl N-[1-[[ethylamino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
CID 111263028
ethyl N-[1-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-4-methylpentan-2-yl]carbamate
CID 111916248
ethyl N-[1-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
CID 110956517
methyl 1-[N'-[2-(ethoxycarbonylamino)-4-methylpentyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111255257
ethyl N-[1-(diaminomethylideneamino)-4-methylpentan-2-yl]carbamate
CID 110927322
N-[2-[[N-ethyl-N'-(3-methylbutyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 110977680

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[[[2-(cyclopropanecarbonylamino)ethylamino]-(ethylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate?
The IUPAC name of ethyl N-[1-[[[2-(cyclopropanecarbonylamino)ethylamino]-(ethylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate (CID 111928394) is ethyl N-[1-[[[2-(cyclopropanecarbonylamino)ethylamino]-(ethylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[1-[[[2-(cyclopropanecarbonylamino)ethylamino]-(ethylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate?
The canonical SMILES for ethyl N-[1-[[[2-(cyclopropanecarbonylamino)ethylamino]-(ethylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate is CCN/C(=N\CC(CC(C)C)NC(=O)OCC)NCCNC(=O)C1CC1.
What is the InChIKey of ethyl N-[1-[[[2-(cyclopropanecarbonylamino)ethylamino]-(ethylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate?
The InChIKey is CAKMHOOVJPVWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N5O3/c1-5-19-17(21-10-9-20-16(24)14-7-8-14)22-12-15(11-13(3)4)23-18(25)26-6-2/h13-15H,5-12H2,1-4H3,(H,20,24)(H,23,25)(H2,19,21,22).
What are the key properties of ethyl N-[1-[[[2-(cyclopropanecarbonylamino)ethylamino]-(ethylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate?
ethyl N-[1-[[[2-(cyclopropanecarbonylamino)ethylamino]-(ethylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate has a molecular weight of 369.51 g/mol, XLogP of 1.23, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[[[2-(cyclopropanecarbonylamino)ethylamino]-(ethylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate is sourced from PubChem (CID 111928394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).