acetaldehyde;4-(cyclopropylmethylamino)-N'-[3-[3-(1-hydroxypropyl)phenyl]phenyl]-1-methyl-3,6-dihydro-2H-pyridine-5-carboximidamide

C28H38N4O2 — CID 145091030

IUPACacetaldehyde;4-(cyclopropylmethylamino)-N'-[3-[3-(1-hydroxypropyl)phenyl]phenyl]-1-methyl-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILESCC=O.CCC(O)c1cccc(-c2cccc(/N=C(\N)C3=C(NCC4CC4)CCN(C)C3)c2)c1
InChIInChI=1S/C26H34N4O.C2H4O/c1-3-25(31)21-8-4-6-19(14-21)20-7-5-9-22(15-20)29-26(27)23-17-30(2)13-12-24(23)28-16-18-10-11-18;1-2-3/h4-9,14-15,18,25,28,31H,3,10-13,16-17H2,1-2H3,(H2,27,29);2H,1H3
InChIKeyGADANJJSDCOVOH-UHFFFAOYSA-N
MW462.64 g/mol
LogP4.58
Rot. Bonds8

About acetaldehyde;4-(cyclopropylmethylamino)-N'-[3-[3-(1-hydroxypropyl)phenyl]phenyl]-1-methyl-3,6-dihydro-2H-pyridine-5-carboximidamide

acetaldehyde;4-(cyclopropylmethylamino)-N'-[3-[3-(1-hydroxypropyl)phenyl]phenyl]-1-methyl-3,6-dihydro-2H-pyridine-5-carboximidamide (PubChem CID 145091030) has the molecular formula C28H38N4O2 and a molecular weight of 462.64 g/mol. Its IUPAC name is acetaldehyde;4-(cyclopropylmethylamino)-N'-[3-[3-(1-hydroxypropyl)phenyl]phenyl]-1-methyl-3,6-dihydro-2H-pyridine-5-carboximidamide.

Molecular Properties

Compound Nameacetaldehyde;4-(cyclopropylmethylamino)-N'-[3-[3-(1-hydroxypropyl)phenyl]phenyl]-1-methyl-3,6-dihydro-2H-pyridine-5-carboximidamide
PubChem CID145091030
Molecular FormulaC28H38N4O2
Molecular Weight462.64 g/mol
Exact Mass462.30
IUPAC Nameacetaldehyde;4-(cyclopropylmethylamino)-N'-[3-[3-(1-hydroxypropyl)phenyl]phenyl]-1-methyl-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILESCC=O.CCC(O)c1cccc(-c2cccc(/N=C(\N)C3=C(NCC4CC4)CCN(C)C3)c2)c1
InChIInChI=1S/C26H34N4O.C2H4O/c1-3-25(31)21-8-4-6-19(14-21)20-7-5-9-22(15-20)29-26(27)23-17-30(2)13-12-24(23)28-16-18-10-11-18;1-2-3/h4-9,14-15,18,25,28,31H,3,10-13,16-17H2,1-2H3,(H2,27,29);2H,1H3
InChIKeyGADANJJSDCOVOH-UHFFFAOYSA-N
XLogP4.58
TPSA90.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.64
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;4-(cyclopropylmethylamino)-N'-[3-[3-(1-hydroxypropyl)phenyl]phenyl]-1-methyl-3,6-dihydro-2H-pyridine-5-carboximidamide?
The IUPAC name of acetaldehyde;4-(cyclopropylmethylamino)-N'-[3-[3-(1-hydroxypropyl)phenyl]phenyl]-1-methyl-3,6-dihydro-2H-pyridine-5-carboximidamide (CID 145091030) is acetaldehyde;4-(cyclopropylmethylamino)-N'-[3-[3-(1-hydroxypropyl)phenyl]phenyl]-1-methyl-3,6-dihydro-2H-pyridine-5-carboximidamide.
What is the SMILES notation for acetaldehyde;4-(cyclopropylmethylamino)-N'-[3-[3-(1-hydroxypropyl)phenyl]phenyl]-1-methyl-3,6-dihydro-2H-pyridine-5-carboximidamide?
The canonical SMILES for acetaldehyde;4-(cyclopropylmethylamino)-N'-[3-[3-(1-hydroxypropyl)phenyl]phenyl]-1-methyl-3,6-dihydro-2H-pyridine-5-carboximidamide is CC=O.CCC(O)c1cccc(-c2cccc(/N=C(\N)C3=C(NCC4CC4)CCN(C)C3)c2)c1.
What is the InChIKey of acetaldehyde;4-(cyclopropylmethylamino)-N'-[3-[3-(1-hydroxypropyl)phenyl]phenyl]-1-methyl-3,6-dihydro-2H-pyridine-5-carboximidamide?
The InChIKey is GADANJJSDCOVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O.C2H4O/c1-3-25(31)21-8-4-6-19(14-21)20-7-5-9-22(15-20)29-26(27)23-17-30(2)13-12-24(23)28-16-18-10-11-18;1-2-3/h4-9,14-15,18,25,28,31H,3,10-13,16-17H2,1-2H3,(H2,27,29);2H,1H3.
What are the key properties of acetaldehyde;4-(cyclopropylmethylamino)-N'-[3-[3-(1-hydroxypropyl)phenyl]phenyl]-1-methyl-3,6-dihydro-2H-pyridine-5-carboximidamide?
acetaldehyde;4-(cyclopropylmethylamino)-N'-[3-[3-(1-hydroxypropyl)phenyl]phenyl]-1-methyl-3,6-dihydro-2H-pyridine-5-carboximidamide has a molecular weight of 462.64 g/mol, XLogP of 4.58, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;4-(cyclopropylmethylamino)-N'-[3-[3-(1-hydroxypropyl)phenyl]phenyl]-1-methyl-3,6-dihydro-2H-pyridine-5-carboximidamide is sourced from PubChem (CID 145091030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).