N-butan-2-yl-3-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]propanamide;hydroiodide

C17H30IN5O — CID 111192051

IUPACN-butan-2-yl-3-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)NC(C)CC)NCCc1ccccn1.I
InChIInChI=1S/C17H29N5O.HI/c1-4-14(3)22-16(23)10-13-21-17(18-5-2)20-12-9-15-8-6-7-11-19-15;/h6-8,11,14H,4-5,9-10,12-13H2,1-3H3,(H,22,23)(H2,18,20,21);1H
InChIKeyQQIHKQAQDKOIPF-UHFFFAOYSA-N
MW447.37 g/mol
LogP2.10
Rot. Bonds9

About N-butan-2-yl-3-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]propanamide;hydroiodide

N-butan-2-yl-3-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]propanamide;hydroiodide (PubChem CID 111192051) has the molecular formula C17H30IN5O and a molecular weight of 447.37 g/mol. Its IUPAC name is N-butan-2-yl-3-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-butan-2-yl-3-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]propanamide;hydroiodide
PubChem CID111192051
Molecular FormulaC17H30IN5O
Molecular Weight447.37 g/mol
Exact Mass447.15
IUPAC NameN-butan-2-yl-3-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)NC(C)CC)NCCc1ccccn1.I
InChIInChI=1S/C17H29N5O.HI/c1-4-14(3)22-16(23)10-13-21-17(18-5-2)20-12-9-15-8-6-7-11-19-15;/h6-8,11,14H,4-5,9-10,12-13H2,1-3H3,(H,22,23)(H2,18,20,21);1H
InChIKeyQQIHKQAQDKOIPF-UHFFFAOYSA-N
XLogP2.10
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.37
LogP ≤ 52.10
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-butan-2-yl-4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111191477
1-ethyl-2,3-bis(2-pyridin-2-ylethyl)guanidine
CID 111191182
N-butan-2-yl-4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]benzamide
CID 111191478
N-butan-2-yl-3-[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]propanamide;hydroiodide
CID 111338896
N-[2-[[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111191360
1-butan-2-yl-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 75534590
2-[2-[butan-2-yl(methyl)amino]ethyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111193796
3-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 110970973
methyl 6-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]hexanoate
CID 111194562
N-butan-2-yl-3-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]propanamide
CID 110970995
1-ethyl-2-[2-(3-methylbutoxy)ethyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111192090
1,3-diethyl-2-(2-pyridin-2-ylethyl)guanidine
CID 86777068

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]propanamide;hydroiodide?
The IUPAC name of N-butan-2-yl-3-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]propanamide;hydroiodide (CID 111192051) is N-butan-2-yl-3-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]propanamide;hydroiodide.
What is the SMILES notation for N-butan-2-yl-3-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]propanamide;hydroiodide?
The canonical SMILES for N-butan-2-yl-3-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]propanamide;hydroiodide is CCN/C(=N\CCC(=O)NC(C)CC)NCCc1ccccn1.I.
What is the InChIKey of N-butan-2-yl-3-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]propanamide;hydroiodide?
The InChIKey is QQIHKQAQDKOIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O.HI/c1-4-14(3)22-16(23)10-13-21-17(18-5-2)20-12-9-15-8-6-7-11-19-15;/h6-8,11,14H,4-5,9-10,12-13H2,1-3H3,(H,22,23)(H2,18,20,21);1H.
What are the key properties of N-butan-2-yl-3-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]propanamide;hydroiodide?
N-butan-2-yl-3-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]propanamide;hydroiodide has a molecular weight of 447.37 g/mol, XLogP of 2.10, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]propanamide;hydroiodide is sourced from PubChem (CID 111192051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).