4-(cyclopropylmethylamino)-N'-[3-[3-(1-hydroxypropyl)phenyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboximidamide

C25H32N4O — CID 137035267

IUPAC4-(cyclopropylmethylamino)-N'-[3-[3-(1-hydroxypropyl)phenyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboximidamide
SMILESCCC(O)c1cccc(-c2cccc(/N=C(\N)C3=C(NCC4CC4)CCNC3)c2)c1
InChIInChI=1S/C25H32N4O/c1-2-24(30)20-7-3-5-18(13-20)19-6-4-8-21(14-19)29-25(26)22-16-27-12-11-23(22)28-15-17-9-10-17/h3-8,13-14,17,24,27-28,30H,2,9-12,15-16H2,1H3,(H2,26,29)
InChIKeyLPIPLTVFZABDED-UHFFFAOYSA-N
MW404.56 g/mol
LogP4.03
Rot. Bonds8

About 4-(cyclopropylmethylamino)-N'-[3-[3-(1-hydroxypropyl)phenyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboximidamide

4-(cyclopropylmethylamino)-N'-[3-[3-(1-hydroxypropyl)phenyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboximidamide (PubChem CID 137035267) has the molecular formula C25H32N4O and a molecular weight of 404.56 g/mol. Its IUPAC name is 4-(cyclopropylmethylamino)-N'-[3-[3-(1-hydroxypropyl)phenyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboximidamide.

Molecular Properties

Compound Name4-(cyclopropylmethylamino)-N'-[3-[3-(1-hydroxypropyl)phenyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboximidamide
PubChem CID137035267
Molecular FormulaC25H32N4O
Molecular Weight404.56 g/mol
Exact Mass404.26
IUPAC Name4-(cyclopropylmethylamino)-N'-[3-[3-(1-hydroxypropyl)phenyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboximidamide
SMILESCCC(O)c1cccc(-c2cccc(/N=C(\N)C3=C(NCC4CC4)CCNC3)c2)c1
InChIInChI=1S/C25H32N4O/c1-2-24(30)20-7-3-5-18(13-20)19-6-4-8-21(14-19)29-25(26)22-16-27-12-11-23(22)28-15-17-9-10-17/h3-8,13-14,17,24,27-28,30H,2,9-12,15-16H2,1H3,(H2,26,29)
InChIKeyLPIPLTVFZABDED-UHFFFAOYSA-N
XLogP4.03
TPSA82.67 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 54.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[2-[4-(hydroxymethyl)phenyl]ethyl]-N'-methylbenzenecarboximidamide
CID 88989098
1-acetyl-4-(cyclopropylmethylamino)-N'-[4-[3-(2-hydroxypropan-2-yl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 137035256
1-acetyl-4-(cyclopropylmethylamino)-N'-[3-[3-(2-hydroxypropan-2-yl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 137093152
1-acetyl-4-(cyclopropylmethylamino)-N'-[3-[3-(1-hydroxyethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 137093156
1-acetyl-4-(cyclopropylmethylamino)-N'-[3-[3-(1-hydroxypropyl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 137093159
1-acetyl-N'-[4-[4-(hydroxymethyl)phenyl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 137161585
1-acetyl-4-(cyclopropylmethylamino)-N'-[4-[3-(hydroxymethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 137161586
1-acetyl-N'-[4-[3-(hydroxymethyl)phenyl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 137161591
1-acetyl-4-(cyclopropylmethylamino)-N'-[4-[3-(1-hydroxyethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 137161610
1-acetyl-N'-[4-[3-(2-hydroxypropan-2-yl)phenyl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 137161651
1-acetyl-N'-[4-[3-(1-hydroxyethyl)phenyl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 137161652
N'-[4-[3-(2-hydroxypropan-2-yl)phenyl]phenyl]-1-methyl-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 139398484

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethylamino)-N'-[3-[3-(1-hydroxypropyl)phenyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboximidamide?
The IUPAC name of 4-(cyclopropylmethylamino)-N'-[3-[3-(1-hydroxypropyl)phenyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboximidamide (CID 137035267) is 4-(cyclopropylmethylamino)-N'-[3-[3-(1-hydroxypropyl)phenyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboximidamide.
What is the SMILES notation for 4-(cyclopropylmethylamino)-N'-[3-[3-(1-hydroxypropyl)phenyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboximidamide?
The canonical SMILES for 4-(cyclopropylmethylamino)-N'-[3-[3-(1-hydroxypropyl)phenyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboximidamide is CCC(O)c1cccc(-c2cccc(/N=C(\N)C3=C(NCC4CC4)CCNC3)c2)c1.
What is the InChIKey of 4-(cyclopropylmethylamino)-N'-[3-[3-(1-hydroxypropyl)phenyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboximidamide?
The InChIKey is LPIPLTVFZABDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O/c1-2-24(30)20-7-3-5-18(13-20)19-6-4-8-21(14-19)29-25(26)22-16-27-12-11-23(22)28-15-17-9-10-17/h3-8,13-14,17,24,27-28,30H,2,9-12,15-16H2,1H3,(H2,26,29).
What are the key properties of 4-(cyclopropylmethylamino)-N'-[3-[3-(1-hydroxypropyl)phenyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboximidamide?
4-(cyclopropylmethylamino)-N'-[3-[3-(1-hydroxypropyl)phenyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboximidamide has a molecular weight of 404.56 g/mol, XLogP of 4.03, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethylamino)-N'-[3-[3-(1-hydroxypropyl)phenyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboximidamide is sourced from PubChem (CID 137035267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).