N-[4-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide

C18H31IN4O — CID 110945633

IUPACN-[4-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(NC(=O)C(C)C)cc1)NC(C)CC.I
InChIInChI=1S/C18H30N4O.HI/c1-6-14(5)21-18(19-7-2)20-12-15-8-10-16(11-9-15)22-17(23)13(3)4;/h8-11,13-14H,6-7,12H2,1-5H3,(H,22,23)(H2,19,20,21);1H
InChIKeyWXIIIZKMFCGBAD-UHFFFAOYSA-N
MW446.38 g/mol
LogP3.75
Rot. Bonds7

About N-[4-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide

N-[4-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide (PubChem CID 110945633) has the molecular formula C18H31IN4O and a molecular weight of 446.38 g/mol. Its IUPAC name is N-[4-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide.

Molecular Properties

Compound NameN-[4-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
PubChem CID110945633
Molecular FormulaC18H31IN4O
Molecular Weight446.38 g/mol
Exact Mass446.15
IUPAC NameN-[4-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(NC(=O)C(C)C)cc1)NC(C)CC.I
InChIInChI=1S/C18H30N4O.HI/c1-6-14(5)21-18(19-7-2)20-12-15-8-10-16(11-9-15)22-17(23)13(3)4;/h8-11,13-14H,6-7,12H2,1-5H3,(H,22,23)(H2,19,20,21);1H
InChIKeyWXIIIZKMFCGBAD-UHFFFAOYSA-N
XLogP3.75
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.38
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

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N-[4-[[[ethylamino-(2-phenylpropylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
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N-[4-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethyl]phenyl]acetamide
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1-[4-[[bis(ethylamino)methylideneamino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
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N-[4-[[[ethylamino-(propan-2-ylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
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N-[4-[[[ethylamino-[(2-hydroxy-2-phenylpropyl)amino]methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 109417928
N-[4-[[[ethylamino-[2-(2-hydroxyethyl)pentylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 111712545
N-[4-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 111239841
N-[4-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide
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Frequently Asked Questions

What is the IUPAC name of N-[4-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide?
The IUPAC name of N-[4-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide (CID 110945633) is N-[4-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide.
What is the SMILES notation for N-[4-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide?
The canonical SMILES for N-[4-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide is CCN/C(=N\Cc1ccc(NC(=O)C(C)C)cc1)NC(C)CC.I.
What is the InChIKey of N-[4-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide?
The InChIKey is WXIIIZKMFCGBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O.HI/c1-6-14(5)21-18(19-7-2)20-12-15-8-10-16(11-9-15)22-17(23)13(3)4;/h8-11,13-14H,6-7,12H2,1-5H3,(H,22,23)(H2,19,20,21);1H.
What are the key properties of N-[4-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide?
N-[4-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide has a molecular weight of 446.38 g/mol, XLogP of 3.75, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide is sourced from PubChem (CID 110945633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).