N'-[3-(1-adamantylamino)-3-oxopropyl]-N-[3-(dimethylamino)propyl]butanediamide

C22H38N4O3 — CID 23252450

IUPACN'-[3-(1-adamantylamino)-3-oxopropyl]-N-[3-(dimethylamino)propyl]butanediamide
SMILESCN(C)CCCNC(=O)CCC(=O)NCCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H38N4O3/c1-26(2)9-3-7-23-19(27)4-5-20(28)24-8-6-21(29)25-22-13-16-10-17(14-22)12-18(11-16)15-22/h16-18H,3-15H2,1-2H3,(H,23,27)(H,24,28)(H,25,29)
InChIKeyBVWLABUWDOHSCB-UHFFFAOYSA-N
MW406.57 g/mol
LogP1.43
Rot. Bonds11

About N'-[3-(1-adamantylamino)-3-oxopropyl]-N-[3-(dimethylamino)propyl]butanediamide

N'-[3-(1-adamantylamino)-3-oxopropyl]-N-[3-(dimethylamino)propyl]butanediamide (PubChem CID 23252450) has the molecular formula C22H38N4O3 and a molecular weight of 406.57 g/mol. Its IUPAC name is N'-[3-(1-adamantylamino)-3-oxopropyl]-N-[3-(dimethylamino)propyl]butanediamide.

Molecular Properties

Compound NameN'-[3-(1-adamantylamino)-3-oxopropyl]-N-[3-(dimethylamino)propyl]butanediamide
PubChem CID23252450
Molecular FormulaC22H38N4O3
Molecular Weight406.57 g/mol
Exact Mass406.29
IUPAC NameN'-[3-(1-adamantylamino)-3-oxopropyl]-N-[3-(dimethylamino)propyl]butanediamide
SMILESCN(C)CCCNC(=O)CCC(=O)NCCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H38N4O3/c1-26(2)9-3-7-23-19(27)4-5-20(28)24-8-6-21(29)25-22-13-16-10-17(14-22)12-18(11-16)15-22/h16-18H,3-15H2,1-2H3,(H,23,27)(H,24,28)(H,25,29)
InChIKeyBVWLABUWDOHSCB-UHFFFAOYSA-N
XLogP1.43
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1-adamantyl)-3-[2-(dimethylamino)ethyl]urea
CID 3726783
ethyl N-[3-(1-adamantylamino)-3-oxopropyl]carbamate
CID 38404709
N-(1-adamantyl)hexanamide
CID 4687392
N-(1-adamantyl)-3-(propan-2-ylamino)propanamide
CID 60852695
N'-(1-adamantyl)-N-methylheptanediamide
CID 90206132
N-(1-adamantyl)nonanamide
CID 4685611
N'-[3-(dimethylamino)propyl]hexanediamide
CID 174324158
10-[3-(dimethylamino)propylamino]-10-oxodecanoic acid
CID 51038580
N-[3-(dimethylamino)propyl]nonanamide
CID 3395805
4-(dimethylamino)-N-(3-sulfanylpropyl)butanamide
CID 23187599
3-(cycloheptylamino)-N-[3-(dimethylamino)propyl]propanamide
CID 109016915
3-(1-adamantylcarbamoylamino)-N,N-dipropylpropanamide
CID 30282519

Frequently Asked Questions

What is the IUPAC name of N'-[3-(1-adamantylamino)-3-oxopropyl]-N-[3-(dimethylamino)propyl]butanediamide?
The IUPAC name of N'-[3-(1-adamantylamino)-3-oxopropyl]-N-[3-(dimethylamino)propyl]butanediamide (CID 23252450) is N'-[3-(1-adamantylamino)-3-oxopropyl]-N-[3-(dimethylamino)propyl]butanediamide.
What is the SMILES notation for N'-[3-(1-adamantylamino)-3-oxopropyl]-N-[3-(dimethylamino)propyl]butanediamide?
The canonical SMILES for N'-[3-(1-adamantylamino)-3-oxopropyl]-N-[3-(dimethylamino)propyl]butanediamide is CN(C)CCCNC(=O)CCC(=O)NCCC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N'-[3-(1-adamantylamino)-3-oxopropyl]-N-[3-(dimethylamino)propyl]butanediamide?
The InChIKey is BVWLABUWDOHSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O3/c1-26(2)9-3-7-23-19(27)4-5-20(28)24-8-6-21(29)25-22-13-16-10-17(14-22)12-18(11-16)15-22/h16-18H,3-15H2,1-2H3,(H,23,27)(H,24,28)(H,25,29).
What are the key properties of N'-[3-(1-adamantylamino)-3-oxopropyl]-N-[3-(dimethylamino)propyl]butanediamide?
N'-[3-(1-adamantylamino)-3-oxopropyl]-N-[3-(dimethylamino)propyl]butanediamide has a molecular weight of 406.57 g/mol, XLogP of 1.43, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(1-adamantylamino)-3-oxopropyl]-N-[3-(dimethylamino)propyl]butanediamide is sourced from PubChem (CID 23252450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).